Entering Link 1 = C:\G09W\l1.exe PID= 2872. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 15-Dec-2011 ****************************************** %chk=\\icfs18.cc.ic.ac.uk\sjn09\Chem\3rd year comp lab\Module 3\Diels-Alder\male ic\endoTS_optim2_unfrozen.chk --------------------------------------------------------- # opt=(calcfc,ts,modredundant) freq am1 geom=connectivity --------------------------------------------------------- 1/5=1,10=4,14=-1,18=120,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.46377 1.13899 -0.24656 C 0.28495 0.6958 -1.0448 H -0.1845 1.36232 -1.77128 C 1.46409 -1.13874 -0.24653 C 0.28515 -0.69589 -1.04492 H -0.1833 -1.36305 -1.77157 O 1.9411 -2.2203 0.05553 O 1.94062 2.22067 0.05529 O 2.15002 0.00022 0.22105 C -1.31962 1.36409 0.32006 C -0.81725 0.70567 1.42069 C -0.81767 -0.70743 1.41991 C -1.32047 -1.36437 0.31861 H -1.17038 2.45029 0.20407 H -0.27111 1.24704 2.20842 H -0.27189 -1.24999 2.20707 H -1.17186 -2.45053 0.20147 C -2.40524 0.76176 -0.50243 H -3.38356 1.12857 -0.08108 H -2.3527 1.14485 -1.55626 C -2.40565 -0.76059 -0.50331 H -2.35263 -1.14274 -1.55749 H -3.38428 -1.1273 -0.08267 The following ModRedundant input section has been read: B 5 13 D B 2 10 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.491 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.2201 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.4094 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.092 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.3917 calculate D2E/DX2 analytically ! ! R6 R(2,10) 2.21 calculate D2E/DX2 analytically ! ! R7 R(2,11) 2.7007 calculate D2E/DX2 analytically ! ! R8 R(2,14) 2.5992 calculate D2E/DX2 analytically ! ! R9 R(2,18) 2.7451 calculate D2E/DX2 analytically ! ! R10 R(2,20) 2.724 calculate D2E/DX2 analytically ! ! R11 R(3,10) 2.3795 calculate D2E/DX2 analytically ! ! R12 R(3,18) 2.6272 calculate D2E/DX2 analytically ! ! R13 R(4,5) 1.4911 calculate D2E/DX2 analytically ! ! R14 R(4,7) 1.2201 calculate D2E/DX2 analytically ! ! R15 R(4,9) 1.4094 calculate D2E/DX2 analytically ! ! R16 R(5,6) 1.092 calculate D2E/DX2 analytically ! ! R17 R(5,12) 2.7003 calculate D2E/DX2 analytically ! ! R18 R(5,13) 2.21 calculate D2E/DX2 analytically ! ! R19 R(5,17) 2.5991 calculate D2E/DX2 analytically ! ! R20 R(5,21) 2.7455 calculate D2E/DX2 analytically ! ! R21 R(5,22) 2.724 calculate D2E/DX2 analytically ! ! R22 R(6,13) 2.3795 calculate D2E/DX2 analytically ! ! R23 R(6,21) 2.6287 calculate D2E/DX2 analytically ! ! R24 R(10,11) 1.3774 calculate D2E/DX2 analytically ! ! R25 R(10,14) 1.1025 calculate D2E/DX2 analytically ! ! R26 R(10,18) 1.4893 calculate D2E/DX2 analytically ! ! R27 R(11,12) 1.4131 calculate D2E/DX2 analytically ! ! R28 R(11,15) 1.1008 calculate D2E/DX2 analytically ! ! R29 R(12,13) 1.3774 calculate D2E/DX2 analytically ! ! R30 R(12,16) 1.1009 calculate D2E/DX2 analytically ! ! R31 R(13,17) 1.1025 calculate D2E/DX2 analytically ! ! R32 R(13,21) 1.4892 calculate D2E/DX2 analytically ! ! R33 R(18,19) 1.1266 calculate D2E/DX2 analytically ! ! R34 R(18,20) 1.1225 calculate D2E/DX2 analytically ! ! R35 R(18,21) 1.5223 calculate D2E/DX2 analytically ! ! R36 R(21,22) 1.1226 calculate D2E/DX2 analytically ! ! R37 R(21,23) 1.1266 calculate D2E/DX2 analytically ! ! A1 A(2,1,8) 134.8278 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 108.8085 calculate D2E/DX2 analytically ! ! A3 A(8,1,9) 116.3565 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.9719 calculate D2E/DX2 analytically ! ! A5 A(1,2,5) 107.2877 calculate D2E/DX2 analytically ! ! A6 A(1,2,10) 98.8302 calculate D2E/DX2 analytically ! ! A7 A(1,2,11) 80.3774 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 89.1292 calculate D2E/DX2 analytically ! ! A9 A(1,2,18) 131.4424 calculate D2E/DX2 analytically ! ! A10 A(1,2,20) 144.7898 calculate D2E/DX2 analytically ! ! A11 A(3,2,5) 127.6176 calculate D2E/DX2 analytically ! ! A12 A(3,2,11) 115.4469 calculate D2E/DX2 analytically ! ! A13 A(3,2,14) 70.5451 calculate D2E/DX2 analytically ! ! A14 A(3,2,20) 50.0736 calculate D2E/DX2 analytically ! ! A15 A(5,2,10) 107.6112 calculate D2E/DX2 analytically ! ! A16 A(5,2,11) 90.2174 calculate D2E/DX2 analytically ! ! A17 A(5,2,14) 132.4645 calculate D2E/DX2 analytically ! ! A18 A(5,2,18) 91.3861 calculate D2E/DX2 analytically ! ! A19 A(5,2,20) 99.4956 calculate D2E/DX2 analytically ! ! A20 A(10,2,20) 50.4379 calculate D2E/DX2 analytically ! ! A21 A(11,2,14) 47.9623 calculate D2E/DX2 analytically ! ! A22 A(11,2,18) 54.5202 calculate D2E/DX2 analytically ! ! A23 A(11,2,20) 77.0341 calculate D2E/DX2 analytically ! ! A24 A(14,2,18) 48.7107 calculate D2E/DX2 analytically ! ! A25 A(14,2,20) 55.7217 calculate D2E/DX2 analytically ! ! A26 A(5,4,7) 134.8261 calculate D2E/DX2 analytically ! ! A27 A(5,4,9) 108.8094 calculate D2E/DX2 analytically ! ! A28 A(7,4,9) 116.3573 calculate D2E/DX2 analytically ! ! A29 A(2,5,4) 107.2812 calculate D2E/DX2 analytically ! ! A30 A(2,5,6) 127.6562 calculate D2E/DX2 analytically ! ! A31 A(2,5,12) 90.2368 calculate D2E/DX2 analytically ! ! A32 A(2,5,13) 107.5969 calculate D2E/DX2 analytically ! ! A33 A(2,5,17) 132.4527 calculate D2E/DX2 analytically ! ! A34 A(2,5,21) 91.3411 calculate D2E/DX2 analytically ! ! A35 A(2,5,22) 99.4343 calculate D2E/DX2 analytically ! ! A36 A(4,5,6) 120.9299 calculate D2E/DX2 analytically ! ! A37 A(4,5,12) 80.3805 calculate D2E/DX2 analytically ! ! A38 A(4,5,13) 98.8725 calculate D2E/DX2 analytically ! ! A39 A(4,5,17) 89.1953 calculate D2E/DX2 analytically ! ! A40 A(4,5,21) 131.4723 calculate D2E/DX2 analytically ! ! A41 A(4,5,22) 144.8492 calculate D2E/DX2 analytically ! ! A42 A(6,5,12) 115.4404 calculate D2E/DX2 analytically ! ! A43 A(6,5,17) 70.4994 calculate D2E/DX2 analytically ! ! A44 A(6,5,22) 50.1479 calculate D2E/DX2 analytically ! ! A45 A(12,5,17) 47.9666 calculate D2E/DX2 analytically ! ! A46 A(12,5,21) 54.5194 calculate D2E/DX2 analytically ! ! A47 A(12,5,22) 77.0315 calculate D2E/DX2 analytically ! ! A48 A(13,5,22) 50.428 calculate D2E/DX2 analytically ! ! A49 A(17,5,21) 48.7058 calculate D2E/DX2 analytically ! ! A50 A(17,5,22) 55.7122 calculate D2E/DX2 analytically ! ! A51 A(1,9,4) 107.8128 calculate D2E/DX2 analytically ! ! A52 A(3,10,11) 121.8659 calculate D2E/DX2 analytically ! ! A53 A(3,10,14) 81.0074 calculate D2E/DX2 analytically ! ! A54 A(11,10,14) 120.3734 calculate D2E/DX2 analytically ! ! A55 A(11,10,18) 120.92 calculate D2E/DX2 analytically ! ! A56 A(14,10,18) 116.0424 calculate D2E/DX2 analytically ! ! A57 A(2,11,12) 89.7685 calculate D2E/DX2 analytically ! ! A58 A(2,11,15) 116.9094 calculate D2E/DX2 analytically ! ! A59 A(10,11,12) 118.52 calculate D2E/DX2 analytically ! ! A60 A(10,11,15) 121.1739 calculate D2E/DX2 analytically ! ! A61 A(12,11,15) 119.4929 calculate D2E/DX2 analytically ! ! A62 A(5,12,11) 89.7772 calculate D2E/DX2 analytically ! ! A63 A(5,12,16) 116.8925 calculate D2E/DX2 analytically ! ! A64 A(11,12,13) 118.5217 calculate D2E/DX2 analytically ! ! A65 A(11,12,16) 119.4932 calculate D2E/DX2 analytically ! ! A66 A(13,12,16) 121.173 calculate D2E/DX2 analytically ! ! A67 A(6,13,12) 121.8442 calculate D2E/DX2 analytically ! ! A68 A(6,13,17) 80.9553 calculate D2E/DX2 analytically ! ! A69 A(12,13,17) 120.3719 calculate D2E/DX2 analytically ! ! A70 A(12,13,21) 120.9252 calculate D2E/DX2 analytically ! ! A71 A(17,13,21) 116.0405 calculate D2E/DX2 analytically ! ! A72 A(2,18,19) 158.8656 calculate D2E/DX2 analytically ! ! A73 A(2,18,21) 88.6313 calculate D2E/DX2 analytically ! ! A74 A(3,18,19) 147.1651 calculate D2E/DX2 analytically ! ! A75 A(3,18,20) 55.1813 calculate D2E/DX2 analytically ! ! A76 A(3,18,21) 103.2107 calculate D2E/DX2 analytically ! ! A77 A(10,18,19) 107.1447 calculate D2E/DX2 analytically ! ! A78 A(10,18,20) 110.2632 calculate D2E/DX2 analytically ! ! A79 A(10,18,21) 113.8889 calculate D2E/DX2 analytically ! ! A80 A(19,18,20) 106.2991 calculate D2E/DX2 analytically ! ! A81 A(19,18,21) 109.001 calculate D2E/DX2 analytically ! ! A82 A(20,18,21) 109.9218 calculate D2E/DX2 analytically ! ! A83 A(5,21,18) 88.6414 calculate D2E/DX2 analytically ! ! A84 A(5,21,23) 158.8599 calculate D2E/DX2 analytically ! ! A85 A(6,21,18) 103.2523 calculate D2E/DX2 analytically ! ! A86 A(6,21,22) 55.1789 calculate D2E/DX2 analytically ! ! A87 A(6,21,23) 147.1331 calculate D2E/DX2 analytically ! ! A88 A(13,21,18) 113.8865 calculate D2E/DX2 analytically ! ! A89 A(13,21,22) 110.2344 calculate D2E/DX2 analytically ! ! A90 A(13,21,23) 107.1548 calculate D2E/DX2 analytically ! ! A91 A(18,21,22) 109.9355 calculate D2E/DX2 analytically ! ! A92 A(18,21,23) 108.9978 calculate D2E/DX2 analytically ! ! A93 A(22,21,23) 106.3109 calculate D2E/DX2 analytically ! ! D1 D(8,1,2,3) 20.0299 calculate D2E/DX2 analytically ! ! D2 D(8,1,2,5) 178.8371 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,10) -69.5076 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,11) -93.9563 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,14) -46.5408 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,18) -73.1884 calculate D2E/DX2 analytically ! ! D7 D(8,1,2,20) -43.3726 calculate D2E/DX2 analytically ! ! D8 D(9,1,2,3) -158.9206 calculate D2E/DX2 analytically ! ! D9 D(9,1,2,5) -0.1133 calculate D2E/DX2 analytically ! ! D10 D(9,1,2,10) 111.5419 calculate D2E/DX2 analytically ! ! D11 D(9,1,2,11) 87.0932 calculate D2E/DX2 analytically ! ! D12 D(9,1,2,14) 134.5088 calculate D2E/DX2 analytically ! ! D13 D(9,1,2,18) 107.8611 calculate D2E/DX2 analytically ! ! D14 D(9,1,2,20) 137.677 calculate D2E/DX2 analytically ! ! D15 D(2,1,9,4) 0.1752 calculate D2E/DX2 analytically ! ! D16 D(8,1,9,4) -178.9941 calculate D2E/DX2 analytically ! ! D17 D(1,2,5,4) 0.008 calculate D2E/DX2 analytically ! ! D18 D(1,2,5,6) -156.9172 calculate D2E/DX2 analytically ! ! D19 D(1,2,5,12) 80.0038 calculate D2E/DX2 analytically ! ! D20 D(1,2,5,13) 105.5608 calculate D2E/DX2 analytically ! ! D21 D(1,2,5,17) 105.3553 calculate D2E/DX2 analytically ! ! D22 D(1,2,5,21) 134.5185 calculate D2E/DX2 analytically ! ! D23 D(1,2,5,22) 156.8946 calculate D2E/DX2 analytically ! ! D24 D(3,2,5,4) 156.9715 calculate D2E/DX2 analytically ! ! D25 D(3,2,5,6) 0.0463 calculate D2E/DX2 analytically ! ! D26 D(3,2,5,12) -123.0327 calculate D2E/DX2 analytically ! ! D27 D(3,2,5,13) -97.4757 calculate D2E/DX2 analytically ! ! D28 D(3,2,5,17) -97.6812 calculate D2E/DX2 analytically ! ! D29 D(3,2,5,21) -68.518 calculate D2E/DX2 analytically ! ! D30 D(3,2,5,22) -46.1419 calculate D2E/DX2 analytically ! ! D31 D(10,2,5,4) -105.5058 calculate D2E/DX2 analytically ! ! D32 D(10,2,5,6) 97.5691 calculate D2E/DX2 analytically ! ! D33 D(10,2,5,12) -25.51 calculate D2E/DX2 analytically ! ! D34 D(10,2,5,13) 0.047 calculate D2E/DX2 analytically ! ! D35 D(10,2,5,17) -0.1585 calculate D2E/DX2 analytically ! ! D36 D(10,2,5,21) 29.0047 calculate D2E/DX2 analytically ! ! D37 D(10,2,5,22) 51.3808 calculate D2E/DX2 analytically ! ! D38 D(11,2,5,4) -79.9781 calculate D2E/DX2 analytically ! ! D39 D(11,2,5,6) 123.0967 calculate D2E/DX2 analytically ! ! D40 D(11,2,5,12) 0.0177 calculate D2E/DX2 analytically ! ! D41 D(11,2,5,13) 25.5747 calculate D2E/DX2 analytically ! ! D42 D(11,2,5,17) 25.3692 calculate D2E/DX2 analytically ! ! D43 D(11,2,5,21) 54.5323 calculate D2E/DX2 analytically ! ! D44 D(11,2,5,22) 76.9085 calculate D2E/DX2 analytically ! ! D45 D(14,2,5,4) -105.2556 calculate D2E/DX2 analytically ! ! D46 D(14,2,5,6) 97.8193 calculate D2E/DX2 analytically ! ! D47 D(14,2,5,12) -25.2597 calculate D2E/DX2 analytically ! ! D48 D(14,2,5,13) 0.2973 calculate D2E/DX2 analytically ! ! D49 D(14,2,5,17) 0.0918 calculate D2E/DX2 analytically ! ! D50 D(14,2,5,21) 29.2549 calculate D2E/DX2 analytically ! ! D51 D(14,2,5,22) 51.631 calculate D2E/DX2 analytically ! ! D52 D(18,2,5,4) -134.4925 calculate D2E/DX2 analytically ! ! D53 D(18,2,5,6) 68.5823 calculate D2E/DX2 analytically ! ! D54 D(18,2,5,12) -54.4967 calculate D2E/DX2 analytically ! ! D55 D(18,2,5,13) -28.9397 calculate D2E/DX2 analytically ! ! D56 D(18,2,5,17) -29.1452 calculate D2E/DX2 analytically ! ! D57 D(18,2,5,21) 0.0179 calculate D2E/DX2 analytically ! ! D58 D(18,2,5,22) 22.394 calculate D2E/DX2 analytically ! ! D59 D(20,2,5,4) -156.8661 calculate D2E/DX2 analytically ! ! D60 D(20,2,5,6) 46.2087 calculate D2E/DX2 analytically ! ! D61 D(20,2,5,12) -76.8703 calculate D2E/DX2 analytically ! ! D62 D(20,2,5,13) -51.3133 calculate D2E/DX2 analytically ! ! D63 D(20,2,5,17) -51.5188 calculate D2E/DX2 analytically ! ! D64 D(20,2,5,21) -22.3557 calculate D2E/DX2 analytically ! ! D65 D(20,2,5,22) 0.0205 calculate D2E/DX2 analytically ! ! D66 D(1,2,11,12) -107.5376 calculate D2E/DX2 analytically ! ! D67 D(1,2,11,15) 15.8328 calculate D2E/DX2 analytically ! ! D68 D(3,2,11,12) 132.6366 calculate D2E/DX2 analytically ! ! D69 D(3,2,11,15) -103.993 calculate D2E/DX2 analytically ! ! D70 D(5,2,11,12) -0.0338 calculate D2E/DX2 analytically ! ! D71 D(5,2,11,15) 123.3366 calculate D2E/DX2 analytically ! ! D72 D(14,2,11,12) 154.8711 calculate D2E/DX2 analytically ! ! D73 D(14,2,11,15) -81.7585 calculate D2E/DX2 analytically ! ! D74 D(18,2,11,12) 91.5134 calculate D2E/DX2 analytically ! ! D75 D(18,2,11,15) -145.1161 calculate D2E/DX2 analytically ! ! D76 D(20,2,11,12) 99.6619 calculate D2E/DX2 analytically ! ! D77 D(20,2,11,15) -136.9677 calculate D2E/DX2 analytically ! ! D78 D(1,2,18,19) 32.5589 calculate D2E/DX2 analytically ! ! D79 D(1,2,18,21) -114.7349 calculate D2E/DX2 analytically ! ! D80 D(5,2,18,19) 147.2615 calculate D2E/DX2 analytically ! ! D81 D(5,2,18,21) -0.0323 calculate D2E/DX2 analytically ! ! D82 D(11,2,18,19) 57.9826 calculate D2E/DX2 analytically ! ! D83 D(11,2,18,21) -89.3112 calculate D2E/DX2 analytically ! ! D84 D(14,2,18,19) -4.0843 calculate D2E/DX2 analytically ! ! D85 D(14,2,18,21) -151.3781 calculate D2E/DX2 analytically ! ! D86 D(2,3,10,18) -114.6088 calculate D2E/DX2 analytically ! ! D87 D(7,4,5,2) -178.8592 calculate D2E/DX2 analytically ! ! D88 D(7,4,5,6) -20.0656 calculate D2E/DX2 analytically ! ! D89 D(7,4,5,12) 93.9115 calculate D2E/DX2 analytically ! ! D90 D(7,4,5,13) 69.4862 calculate D2E/DX2 analytically ! ! D91 D(7,4,5,17) 46.5055 calculate D2E/DX2 analytically ! ! D92 D(7,4,5,21) 73.2208 calculate D2E/DX2 analytically ! ! D93 D(7,4,5,22) 43.4097 calculate D2E/DX2 analytically ! ! D94 D(9,4,5,2) 0.0998 calculate D2E/DX2 analytically ! ! D95 D(9,4,5,6) 158.8934 calculate D2E/DX2 analytically ! ! D96 D(9,4,5,12) -87.1295 calculate D2E/DX2 analytically ! ! D97 D(9,4,5,13) -111.5548 calculate D2E/DX2 analytically ! ! D98 D(9,4,5,17) -134.5355 calculate D2E/DX2 analytically ! ! D99 D(9,4,5,21) -107.8201 calculate D2E/DX2 analytically ! ! D100 D(9,4,5,22) -137.6312 calculate D2E/DX2 analytically ! ! D101 D(5,4,9,1) -0.1703 calculate D2E/DX2 analytically ! ! D102 D(7,4,9,1) 179.0058 calculate D2E/DX2 analytically ! ! D103 D(2,5,12,11) -0.0338 calculate D2E/DX2 analytically ! ! D104 D(2,5,12,16) -123.4042 calculate D2E/DX2 analytically ! ! D105 D(4,5,12,11) 107.4599 calculate D2E/DX2 analytically ! ! D106 D(4,5,12,16) -15.9106 calculate D2E/DX2 analytically ! ! D107 D(6,5,12,11) -132.76 calculate D2E/DX2 analytically ! ! D108 D(6,5,12,16) 103.8696 calculate D2E/DX2 analytically ! ! D109 D(17,5,12,11) -154.862 calculate D2E/DX2 analytically ! ! D110 D(17,5,12,16) 81.7676 calculate D2E/DX2 analytically ! ! D111 D(21,5,12,11) -91.512 calculate D2E/DX2 analytically ! ! D112 D(21,5,12,16) 145.1176 calculate D2E/DX2 analytically ! ! D113 D(22,5,12,11) -99.6622 calculate D2E/DX2 analytically ! ! D114 D(22,5,12,16) 136.9674 calculate D2E/DX2 analytically ! ! D115 D(2,5,21,18) -0.0323 calculate D2E/DX2 analytically ! ! D116 D(2,5,21,23) -147.3361 calculate D2E/DX2 analytically ! ! D117 D(4,5,21,18) 114.6298 calculate D2E/DX2 analytically ! ! D118 D(4,5,21,23) -32.674 calculate D2E/DX2 analytically ! ! D119 D(12,5,21,18) 89.3024 calculate D2E/DX2 analytically ! ! D120 D(12,5,21,23) -58.0013 calculate D2E/DX2 analytically ! ! D121 D(17,5,21,18) 151.3773 calculate D2E/DX2 analytically ! ! D122 D(17,5,21,23) 4.0735 calculate D2E/DX2 analytically ! ! D123 D(5,6,13,21) 114.5106 calculate D2E/DX2 analytically ! ! D124 D(3,10,11,12) -70.1686 calculate D2E/DX2 analytically ! ! D125 D(3,10,11,15) 99.4518 calculate D2E/DX2 analytically ! ! D126 D(14,10,11,12) -168.853 calculate D2E/DX2 analytically ! ! D127 D(14,10,11,15) 0.7674 calculate D2E/DX2 analytically ! ! D128 D(18,10,11,12) 30.3752 calculate D2E/DX2 analytically ! ! D129 D(18,10,11,15) -160.0044 calculate D2E/DX2 analytically ! ! D130 D(11,10,18,19) 91.5403 calculate D2E/DX2 analytically ! ! D131 D(11,10,18,20) -153.1843 calculate D2E/DX2 analytically ! ! D132 D(11,10,18,21) -29.0758 calculate D2E/DX2 analytically ! ! D133 D(14,10,18,19) -70.0241 calculate D2E/DX2 analytically ! ! D134 D(14,10,18,20) 45.2512 calculate D2E/DX2 analytically ! ! D135 D(14,10,18,21) 169.3597 calculate D2E/DX2 analytically ! ! D136 D(2,11,12,5) 0.0174 calculate D2E/DX2 analytically ! ! D137 D(2,11,12,13) -48.6255 calculate D2E/DX2 analytically ! ! D138 D(2,11,12,16) 121.1796 calculate D2E/DX2 analytically ! ! D139 D(10,11,12,5) 48.6397 calculate D2E/DX2 analytically ! ! D140 D(10,11,12,13) -0.0032 calculate D2E/DX2 analytically ! ! D141 D(10,11,12,16) 169.802 calculate D2E/DX2 analytically ! ! D142 D(15,11,12,5) -121.1593 calculate D2E/DX2 analytically ! ! D143 D(15,11,12,13) -169.8022 calculate D2E/DX2 analytically ! ! D144 D(15,11,12,16) 0.003 calculate D2E/DX2 analytically ! ! D145 D(11,12,13,6) 70.2563 calculate D2E/DX2 analytically ! ! D146 D(11,12,13,17) 168.8537 calculate D2E/DX2 analytically ! ! D147 D(11,12,13,21) -30.3683 calculate D2E/DX2 analytically ! ! D148 D(16,12,13,6) -99.3704 calculate D2E/DX2 analytically ! ! D149 D(16,12,13,17) -0.773 calculate D2E/DX2 analytically ! ! D150 D(16,12,13,21) 160.0049 calculate D2E/DX2 analytically ! ! D151 D(12,13,21,18) 29.063 calculate D2E/DX2 analytically ! ! D152 D(12,13,21,22) 153.1652 calculate D2E/DX2 analytically ! ! D153 D(12,13,21,23) -91.5547 calculate D2E/DX2 analytically ! ! D154 D(17,13,21,18) -169.3667 calculate D2E/DX2 analytically ! ! D155 D(17,13,21,22) -45.2645 calculate D2E/DX2 analytically ! ! D156 D(17,13,21,23) 70.0156 calculate D2E/DX2 analytically ! ! D157 D(2,18,21,5) 0.0164 calculate D2E/DX2 analytically ! ! D158 D(2,18,21,6) -18.3063 calculate D2E/DX2 analytically ! ! D159 D(2,18,21,13) 48.5461 calculate D2E/DX2 analytically ! ! D160 D(2,18,21,22) -75.717 calculate D2E/DX2 analytically ! ! D161 D(2,18,21,23) 168.126 calculate D2E/DX2 analytically ! ! D162 D(3,18,21,5) 18.3693 calculate D2E/DX2 analytically ! ! D163 D(3,18,21,6) 0.0466 calculate D2E/DX2 analytically ! ! D164 D(3,18,21,13) 66.8989 calculate D2E/DX2 analytically ! ! D165 D(3,18,21,22) -57.3642 calculate D2E/DX2 analytically ! ! D166 D(3,18,21,23) -173.5212 calculate D2E/DX2 analytically ! ! D167 D(10,18,21,5) -48.522 calculate D2E/DX2 analytically ! ! D168 D(10,18,21,6) -66.8447 calculate D2E/DX2 analytically ! ! D169 D(10,18,21,13) 0.0077 calculate D2E/DX2 analytically ! ! D170 D(10,18,21,22) -124.2554 calculate D2E/DX2 analytically ! ! D171 D(10,18,21,23) 119.5876 calculate D2E/DX2 analytically ! ! D172 D(19,18,21,5) -168.0928 calculate D2E/DX2 analytically ! ! D173 D(19,18,21,6) 173.5845 calculate D2E/DX2 analytically ! ! D174 D(19,18,21,13) -119.5631 calculate D2E/DX2 analytically ! ! D175 D(19,18,21,22) 116.1738 calculate D2E/DX2 analytically ! ! D176 D(19,18,21,23) 0.0167 calculate D2E/DX2 analytically ! ! D177 D(20,18,21,5) 75.7703 calculate D2E/DX2 analytically ! ! D178 D(20,18,21,6) 57.4476 calculate D2E/DX2 analytically ! ! D179 D(20,18,21,13) 124.3 calculate D2E/DX2 analytically ! ! D180 D(20,18,21,22) 0.0369 calculate D2E/DX2 analytically ! ! D181 D(20,18,21,23) -116.1202 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.463771 1.138991 -0.246562 2 6 0 0.284948 0.695795 -1.044797 3 1 0 -0.184496 1.362322 -1.771282 4 6 0 1.464089 -1.138745 -0.246530 5 6 0 0.285149 -0.695890 -1.044919 6 1 0 -0.183299 -1.363048 -1.771565 7 8 0 1.941097 -2.220299 0.055530 8 8 0 1.940621 2.220673 0.055294 9 8 0 2.150018 0.000217 0.221055 10 6 0 -1.319621 1.364094 0.320061 11 6 0 -0.817251 0.705670 1.420686 12 6 0 -0.817667 -0.707425 1.419907 13 6 0 -1.320472 -1.364366 0.318612 14 1 0 -1.170379 2.450290 0.204067 15 1 0 -0.271114 1.247040 2.208417 16 1 0 -0.271889 -1.249992 2.207068 17 1 0 -1.171858 -2.450525 0.201470 18 6 0 -2.405245 0.761764 -0.502430 19 1 0 -3.383556 1.128575 -0.081080 20 1 0 -2.352699 1.144851 -1.556262 21 6 0 -2.405649 -0.760585 -0.503313 22 1 0 -2.352631 -1.142739 -1.557491 23 1 0 -3.384279 -1.127301 -0.082674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491048 0.000000 3 H 2.256421 1.091978 0.000000 4 C 2.277735 2.322313 3.361255 0.000000 5 C 2.322350 1.391685 2.232579 1.491121 0.000000 6 H 3.361350 2.232999 2.725371 2.256088 1.092044 7 O 3.406454 3.529470 4.548689 1.220057 2.505389 8 O 1.220057 2.505335 2.930745 3.406445 3.529503 9 O 1.409399 2.358961 3.357781 1.409386 2.359023 10 C 2.849387 2.210001 2.379544 3.786062 2.946523 11 C 2.858417 2.700657 3.319674 3.374313 3.042839 12 C 3.375104 3.042951 3.855962 2.858226 2.700315 13 C 3.786585 2.946273 3.618415 2.850275 2.209999 14 H 2.976796 2.599209 2.461228 4.474888 3.684695 15 H 3.008060 3.346114 3.982310 3.837924 3.829961 16 H 3.839278 3.830246 4.760157 3.007680 3.345555 17 H 4.475700 3.684399 4.405047 2.978201 2.599057 18 C 3.895774 2.745114 2.627238 4.318467 3.107615 19 H 4.850162 3.817587 3.625659 5.354229 4.209164 20 H 4.034946 2.724046 2.189664 4.636602 3.256999 21 C 4.318185 3.107018 3.323853 3.896640 2.745527 22 H 4.635704 3.255746 3.319916 4.035589 2.724020 23 H 5.354114 4.208633 4.391837 4.851149 3.817949 6 7 8 9 10 6 H 0.000000 7 O 2.930224 0.000000 8 O 4.548792 4.440972 0.000000 9 O 3.357588 2.236457 2.236459 0.000000 10 C 3.619867 4.852848 3.381273 3.729392 0.000000 11 C 3.856418 4.246579 3.430071 3.277418 1.377416 12 C 3.319301 3.429444 4.247832 3.277981 2.398502 13 C 2.379497 3.382257 4.853510 3.730402 2.728461 14 H 4.406699 5.614067 3.123007 4.126522 1.102519 15 H 4.760308 4.642332 3.236614 3.371359 2.163089 16 H 3.981226 3.235416 4.644443 3.372374 3.389984 17 H 2.460228 3.124866 5.615067 4.128120 3.819322 18 C 3.326045 5.300444 4.618010 4.674805 1.489252 19 H 4.394038 6.291705 5.436739 5.655521 2.115706 20 H 3.322982 5.688479 4.710318 4.974284 2.153116 21 C 2.628738 4.619228 5.300000 4.675214 2.524215 22 H 2.190973 4.711589 5.687321 4.974276 3.297958 23 H 3.626873 5.438141 6.291464 5.656147 3.260684 11 12 13 14 15 11 C 0.000000 12 C 1.413095 0.000000 13 C 2.398509 1.377401 0.000000 14 H 2.156052 3.402034 3.819326 0.000000 15 H 1.100848 2.177246 3.389979 2.504776 0.000000 16 H 2.177253 1.100853 2.163070 4.302486 2.497033 17 H 3.402029 2.156023 1.102519 4.900816 4.302460 18 C 2.494643 2.893838 2.524138 2.207975 3.484063 19 H 3.003344 3.493944 3.260495 2.593529 3.865634 20 H 3.378269 3.826857 3.298002 2.490143 4.303051 21 C 2.893904 2.494651 1.489202 3.512264 3.992527 22 H 3.826689 3.377945 2.152727 4.172609 4.921973 23 H 3.494211 3.003589 2.115782 4.216958 4.536341 16 17 18 19 20 16 H 0.000000 17 H 2.504725 0.000000 18 C 3.992462 3.512196 0.000000 19 H 4.536043 4.216800 1.126578 0.000000 20 H 4.922165 4.172618 1.122533 1.799748 0.000000 21 C 3.484052 2.207907 1.522349 2.168758 2.177658 22 H 4.302662 2.489673 2.177856 2.898528 2.287591 23 H 3.865870 2.593544 2.168702 2.255877 2.897981 21 22 23 21 C 0.000000 22 H 1.122561 0.000000 23 H 1.126559 1.799895 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.463771 1.138991 -0.246562 2 6 0 0.284948 0.695795 -1.044797 3 1 0 -0.184496 1.362322 -1.771282 4 6 0 1.464089 -1.138745 -0.246530 5 6 0 0.285149 -0.695890 -1.044919 6 1 0 -0.183299 -1.363048 -1.771565 7 8 0 1.941097 -2.220299 0.055530 8 8 0 1.940621 2.220673 0.055294 9 8 0 2.150018 0.000217 0.221055 10 6 0 -1.319621 1.364094 0.320061 11 6 0 -0.817251 0.705670 1.420686 12 6 0 -0.817667 -0.707425 1.419907 13 6 0 -1.320472 -1.364366 0.318612 14 1 0 -1.170379 2.450290 0.204067 15 1 0 -0.271114 1.247040 2.208417 16 1 0 -0.271889 -1.249992 2.207068 17 1 0 -1.171858 -2.450525 0.201470 18 6 0 -2.405245 0.761764 -0.502430 19 1 0 -3.383556 1.128575 -0.081080 20 1 0 -2.352699 1.144851 -1.556262 21 6 0 -2.405649 -0.760585 -0.503313 22 1 0 -2.352631 -1.142739 -1.557491 23 1 0 -3.384279 -1.127301 -0.082674 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2581956 0.8607220 0.6513234 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.8566974446 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.528528443099E-01 A.U. after 16 cycles Convg = 0.9021D-08 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.78D-02 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.54D-02 LinEq1: Iter= 2 NonCon= 69 RMS=6.03D-04 Max=6.82D-03 LinEq1: Iter= 3 NonCon= 69 RMS=1.09D-04 Max=1.84D-03 LinEq1: Iter= 4 NonCon= 69 RMS=2.41D-05 Max=3.42D-04 LinEq1: Iter= 5 NonCon= 39 RMS=5.02D-06 Max=6.10D-05 LinEq1: Iter= 6 NonCon= 7 RMS=1.10D-06 Max=1.78D-05 LinEq1: Iter= 7 NonCon= 0 RMS=2.18D-07 Max=2.91D-06 Linear equations converged to 1.000D-06 1.000D-05 after 7 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55550 -1.45811 -1.44371 -1.36951 -1.23583 Alpha occ. eigenvalues -- -1.19083 -1.18572 -0.97078 -0.89609 -0.86632 Alpha occ. eigenvalues -- -0.83343 -0.81473 -0.68236 -0.66116 -0.64608 Alpha occ. eigenvalues -- -0.64465 -0.63053 -0.60000 -0.58921 -0.57221 Alpha occ. eigenvalues -- -0.55373 -0.54861 -0.54363 -0.53084 -0.52204 Alpha occ. eigenvalues -- -0.47789 -0.47223 -0.45778 -0.45440 -0.44457 Alpha occ. eigenvalues -- -0.43147 -0.42518 -0.37223 -0.34378 Alpha virt. eigenvalues -- -0.03748 -0.01869 0.03110 0.05377 0.06650 Alpha virt. eigenvalues -- 0.06742 0.08965 0.10351 0.11510 0.11705 Alpha virt. eigenvalues -- 0.11852 0.12994 0.13673 0.13837 0.14076 Alpha virt. eigenvalues -- 0.14360 0.14602 0.15073 0.15346 0.15489 Alpha virt. eigenvalues -- 0.16111 0.16420 0.17871 0.18522 0.19394 Alpha virt. eigenvalues -- 0.19560 0.22685 0.23006 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.678294 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.196828 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.821751 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.678374 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.196797 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821739 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 6.261152 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.261159 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.258135 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.103341 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.149870 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.149848 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.103314 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861548 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.847978 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.847979 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.861585 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.137942 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.900379 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.911840 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.137950 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.911846 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.900348 Mulliken atomic charges: 1 1 C 0.321706 2 C -0.196828 3 H 0.178249 4 C 0.321626 5 C -0.196797 6 H 0.178261 7 O -0.261152 8 O -0.261159 9 O -0.258135 10 C -0.103341 11 C -0.149870 12 C -0.149848 13 C -0.103314 14 H 0.138452 15 H 0.152022 16 H 0.152021 17 H 0.138415 18 C -0.137942 19 H 0.099621 20 H 0.088160 21 C -0.137950 22 H 0.088154 23 H 0.099652 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.321706 2 C -0.018580 4 C 0.321626 5 C -0.018536 7 O -0.261152 8 O -0.261159 9 O -0.258135 10 C 0.035110 11 C 0.002152 12 C 0.002173 13 C 0.035100 18 C 0.049839 21 C 0.049857 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.321706 2 C -0.196828 3 H 0.178249 4 C 0.321626 5 C -0.196797 6 H 0.178261 7 O -0.261152 8 O -0.261159 9 O -0.258135 10 C -0.103341 11 C -0.149870 12 C -0.149848 13 C -0.103314 14 H 0.138452 15 H 0.152022 16 H 0.152021 17 H 0.138415 18 C -0.137942 19 H 0.099621 20 H 0.088160 21 C -0.137950 22 H 0.088154 23 H 0.099652 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.321706 2 C -0.018580 3 H 0.000000 4 C 0.321626 5 C -0.018536 6 H 0.000000 7 O -0.261152 8 O -0.261159 9 O -0.258135 10 C 0.035110 11 C 0.002152 12 C 0.002173 13 C 0.035100 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 C 0.049839 19 H 0.000000 20 H 0.000000 21 C 0.049857 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5951 Y= -0.0012 Z= -2.0643 Tot= 5.9638 N-N= 4.688566974446D+02 E-N=-8.398408164608D+02 KE=-4.712800538370D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 61.685 0.003 117.003 5.485 0.001 70.142 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009766 0.000018165 -0.000009903 2 6 0.009548503 -0.004062978 -0.008150142 3 1 0.000016110 0.000030253 -0.000007712 4 6 -0.000010152 -0.000010744 0.000005959 5 6 0.009608852 0.003983838 -0.008118525 6 1 -0.000016296 0.000045542 0.000012249 7 8 -0.000004546 0.000023486 -0.000006236 8 8 -0.000008383 -0.000020438 0.000001285 9 8 -0.000000699 0.000001111 -0.000001400 10 6 -0.009592870 0.003962405 0.008200305 11 6 -0.000027621 0.000048062 -0.000092118 12 6 -0.000027156 -0.000040283 -0.000065643 13 6 -0.009564370 -0.003996930 0.008228623 14 1 0.000002793 -0.000006673 -0.000011868 15 1 0.000002640 0.000003248 -0.000001571 16 1 0.000004874 -0.000000923 -0.000003556 17 1 -0.000000997 0.000001077 -0.000005468 18 6 0.000000447 0.000002203 -0.000004030 19 1 -0.000003933 -0.000004390 0.000005151 20 1 0.000030204 0.000024864 0.000028114 21 6 0.000038979 -0.000002198 -0.000030780 22 1 -0.000002970 0.000008900 0.000026880 23 1 -0.000003174 -0.000007597 0.000000386 ------------------------------------------------------------------- Cartesian Forces: Max 0.009608852 RMS 0.003181421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003609310 RMS 0.000553791 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01456 0.00029 0.00144 0.00251 0.00325 Eigenvalues --- 0.00423 0.00556 0.00569 0.00731 0.00765 Eigenvalues --- 0.00890 0.00955 0.01007 0.01167 0.01230 Eigenvalues --- 0.01269 0.01527 0.01579 0.01636 0.01731 Eigenvalues --- 0.01814 0.02148 0.02228 0.02322 0.02390 Eigenvalues --- 0.03029 0.03106 0.04165 0.04399 0.04678 Eigenvalues --- 0.04804 0.05366 0.06467 0.06491 0.08600 Eigenvalues --- 0.08898 0.08994 0.13012 0.13175 0.18817 Eigenvalues --- 0.18970 0.22327 0.22359 0.25126 0.26322 Eigenvalues --- 0.26608 0.28297 0.28379 0.30701 0.32984 Eigenvalues --- 0.33273 0.33910 0.34243 0.34853 0.35679 Eigenvalues --- 0.36777 0.38144 0.41732 0.42364 0.51821 Eigenvalues --- 0.64846 1.17582 1.18222 Eigenvectors required to have negative eigenvalues: R18 R6 R8 R19 R20 1 -0.32799 -0.32794 -0.22966 -0.22964 -0.14773 R9 D147 D128 R22 R11 1 -0.14764 -0.13232 0.13227 -0.12744 -0.12743 RFO step: Lambda0=4.045320218D-03 Lambda=-1.20393671D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.934 Iteration 1 RMS(Cart)= 0.01578700 RMS(Int)= 0.00065683 Iteration 2 RMS(Cart)= 0.00040236 RMS(Int)= 0.00042256 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00042256 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81767 0.00006 0.00000 -0.00333 -0.00320 2.81448 R2 2.30557 -0.00002 0.00000 0.00099 0.00099 2.30656 R3 2.66338 -0.00018 0.00000 -0.00080 -0.00118 2.66220 R4 2.06354 -0.00072 0.00000 0.00091 0.00169 2.06523 R5 2.62990 -0.00082 0.00000 0.02796 0.02776 2.65766 R6 4.17630 0.00361 0.00000 -0.10013 -0.10066 4.07564 R7 5.10350 0.00228 0.00000 0.00832 0.00855 5.11205 R8 4.91179 0.00208 0.00000 -0.08931 -0.08962 4.82217 R9 5.18751 0.00141 0.00000 -0.05005 -0.05043 5.13708 R10 5.14770 0.00043 0.00000 -0.02040 -0.02068 5.12702 R11 4.49669 0.00205 0.00000 0.03476 0.03462 4.53130 R12 4.96476 0.00067 0.00000 0.06026 0.06102 5.02578 R13 2.81781 0.00005 0.00000 -0.00343 -0.00329 2.81452 R14 2.30557 -0.00002 0.00000 0.00098 0.00098 2.30656 R15 2.66335 -0.00017 0.00000 -0.00078 -0.00116 2.66219 R16 2.06366 -0.00076 0.00000 0.00081 0.00159 2.06525 R17 5.10286 0.00228 0.00000 0.00854 0.00877 5.11162 R18 4.17629 0.00361 0.00000 -0.10025 -0.10079 4.07550 R19 4.91151 0.00208 0.00000 -0.08909 -0.08940 4.82210 R20 5.18829 0.00140 0.00000 -0.05067 -0.05106 5.13723 R21 5.14765 0.00044 0.00000 -0.02065 -0.02093 5.12672 R22 4.49660 0.00205 0.00000 0.03462 0.03448 4.53108 R23 4.96760 0.00066 0.00000 0.05841 0.05920 5.02680 R24 2.60294 -0.00017 0.00000 0.02581 0.02620 2.62914 R25 2.08346 -0.00074 0.00000 -0.00065 -0.00051 2.08295 R26 2.81428 -0.00042 0.00000 0.00213 0.00212 2.81640 R27 2.67036 0.00060 0.00000 -0.02760 -0.02703 2.64333 R28 2.08030 0.00000 0.00000 -0.00032 -0.00032 2.07998 R29 2.60291 -0.00018 0.00000 0.02583 0.02623 2.62914 R30 2.08031 0.00000 0.00000 -0.00033 -0.00033 2.07998 R31 2.08346 -0.00074 0.00000 -0.00065 -0.00051 2.08295 R32 2.81418 -0.00039 0.00000 0.00223 0.00221 2.81639 R33 2.12892 0.00000 0.00000 -0.00077 -0.00077 2.12816 R34 2.12128 0.00016 0.00000 -0.00027 -0.00036 2.12092 R35 2.87682 0.00043 0.00000 0.00149 0.00159 2.87841 R36 2.12133 0.00015 0.00000 -0.00032 -0.00041 2.12092 R37 2.12889 0.00001 0.00000 -0.00074 -0.00074 2.12815 A1 2.35319 -0.00003 0.00000 -0.00108 -0.00124 2.35195 A2 1.89907 0.00008 0.00000 0.00337 0.00367 1.90274 A3 2.03080 -0.00004 0.00000 -0.00219 -0.00235 2.02845 A4 2.11136 -0.00010 0.00000 -0.00795 -0.01064 2.10071 A5 1.87252 0.00003 0.00000 -0.00448 -0.00466 1.86787 A6 1.72491 0.00011 0.00000 0.01835 0.01820 1.74311 A7 1.40285 0.00033 0.00000 0.01993 0.01998 1.42283 A8 1.55560 0.00015 0.00000 0.00950 0.00938 1.56498 A9 2.29410 -0.00013 0.00000 0.02457 0.02446 2.31856 A10 2.52706 -0.00015 0.00000 0.02218 0.02189 2.54895 A11 2.22735 0.00022 0.00000 -0.02317 -0.02479 2.20255 A12 2.01493 -0.00075 0.00000 0.06828 0.06874 2.08367 A13 1.23124 -0.00023 0.00000 0.05984 0.06034 1.29159 A14 0.87395 -0.00017 0.00000 0.04283 0.04378 0.91773 A15 1.87817 -0.00001 0.00000 0.00035 0.00022 1.87839 A16 1.57459 0.00014 0.00000 -0.00544 -0.00536 1.56923 A17 2.31194 -0.00034 0.00000 0.00852 0.00861 2.32055 A18 1.59499 0.00012 0.00000 -0.00250 -0.00250 1.59249 A19 1.73653 0.00008 0.00000 -0.00187 -0.00178 1.73474 A20 0.88031 -0.00025 0.00000 0.00833 0.00838 0.88869 A21 0.83710 -0.00054 0.00000 0.00970 0.00965 0.84675 A22 0.95156 -0.00046 0.00000 0.00508 0.00481 0.95637 A23 1.34450 -0.00051 0.00000 0.00851 0.00820 1.35269 A24 0.85016 -0.00042 0.00000 0.01354 0.01361 0.86377 A25 0.97253 -0.00029 0.00000 0.01329 0.01322 0.98575 A26 2.35316 -0.00003 0.00000 -0.00107 -0.00123 2.35193 A27 1.89908 0.00008 0.00000 0.00336 0.00366 1.90275 A28 2.03082 -0.00004 0.00000 -0.00220 -0.00236 2.02846 A29 1.87241 0.00003 0.00000 -0.00440 -0.00458 1.86783 A30 2.22802 0.00020 0.00000 -0.02377 -0.02538 2.20264 A31 1.57493 0.00014 0.00000 -0.00546 -0.00537 1.56956 A32 1.87792 0.00000 0.00000 0.00056 0.00044 1.87836 A33 2.31174 -0.00033 0.00000 0.00871 0.00881 2.32054 A34 1.59420 0.00011 0.00000 -0.00214 -0.00213 1.59208 A35 1.73546 0.00007 0.00000 -0.00154 -0.00145 1.73401 A36 2.11063 -0.00008 0.00000 -0.00740 -0.01009 2.10053 A37 1.40290 0.00033 0.00000 0.01985 0.01989 1.42280 A38 1.72565 0.00011 0.00000 0.01800 0.01784 1.74349 A39 1.55675 0.00015 0.00000 0.00901 0.00889 1.56564 A40 2.29462 -0.00012 0.00000 0.02436 0.02425 2.31887 A41 2.52810 -0.00014 0.00000 0.02189 0.02160 2.54969 A42 2.01482 -0.00074 0.00000 0.06834 0.06880 2.08362 A43 1.23045 -0.00022 0.00000 0.06023 0.06074 1.29118 A44 0.87525 -0.00018 0.00000 0.04207 0.04305 0.91830 A45 0.83718 -0.00054 0.00000 0.00968 0.00963 0.84681 A46 0.95154 -0.00046 0.00000 0.00514 0.00487 0.95641 A47 1.34445 -0.00051 0.00000 0.00863 0.00832 1.35277 A48 0.88014 -0.00025 0.00000 0.00853 0.00858 0.88872 A49 0.85008 -0.00042 0.00000 0.01360 0.01366 0.86374 A50 0.97236 -0.00028 0.00000 0.01350 0.01343 0.98579 A51 1.88169 -0.00022 0.00000 0.00212 0.00184 1.88353 A52 2.12696 -0.00078 0.00000 0.03727 0.03676 2.16372 A53 1.41385 -0.00014 0.00000 0.00550 0.00582 1.41966 A54 2.10091 0.00007 0.00000 -0.00640 -0.00650 2.09441 A55 2.11045 0.00005 0.00000 -0.01556 -0.01645 2.09400 A56 2.02532 0.00033 0.00000 0.00437 0.00366 2.02898 A57 1.56676 -0.00014 0.00000 0.00552 0.00544 1.57220 A58 2.04045 -0.00020 0.00000 0.03207 0.03155 2.07201 A59 2.06856 0.00020 0.00000 -0.00569 -0.00616 2.06240 A60 2.11488 -0.00021 0.00000 -0.00793 -0.00676 2.10812 A61 2.08555 0.00006 0.00000 0.01432 0.01362 2.09917 A62 1.56691 -0.00014 0.00000 0.00538 0.00529 1.57220 A63 2.04016 -0.00020 0.00000 0.03226 0.03175 2.07190 A64 2.06859 0.00019 0.00000 -0.00572 -0.00620 2.06240 A65 2.08555 0.00007 0.00000 0.01433 0.01363 2.09918 A66 2.11487 -0.00021 0.00000 -0.00792 -0.00675 2.10811 A67 2.12658 -0.00078 0.00000 0.03748 0.03696 2.16355 A68 1.41294 -0.00013 0.00000 0.00607 0.00638 1.41932 A69 2.10089 0.00008 0.00000 -0.00637 -0.00646 2.09442 A70 2.11054 0.00004 0.00000 -0.01560 -0.01648 2.09406 A71 2.02529 0.00033 0.00000 0.00435 0.00363 2.02892 A72 2.77273 0.00037 0.00000 -0.01250 -0.01262 2.76011 A73 1.54691 -0.00012 0.00000 0.00227 0.00226 1.54917 A74 2.56851 0.00034 0.00000 0.00838 0.00927 2.57778 A75 0.96310 -0.00015 0.00000 0.00502 0.00568 0.96877 A76 1.80137 -0.00018 0.00000 -0.00783 -0.00832 1.79304 A77 1.87003 -0.00048 0.00000 0.00412 0.00424 1.87427 A78 1.92446 0.00020 0.00000 -0.00166 -0.00157 1.92289 A79 1.98774 0.00024 0.00000 -0.00630 -0.00661 1.98113 A80 1.85527 0.00033 0.00000 0.00306 0.00329 1.85856 A81 1.90243 -0.00016 0.00000 0.00079 0.00049 1.90291 A82 1.91850 -0.00012 0.00000 0.00076 0.00092 1.91942 A83 1.54708 -0.00011 0.00000 0.00237 0.00237 1.54945 A84 2.77263 0.00036 0.00000 -0.01258 -0.01270 2.75993 A85 1.80209 -0.00019 0.00000 -0.00797 -0.00846 1.79363 A86 0.96305 -0.00014 0.00000 0.00503 0.00569 0.96874 A87 2.56796 0.00034 0.00000 0.00841 0.00929 2.57725 A88 1.98769 0.00024 0.00000 -0.00625 -0.00655 1.98114 A89 1.92395 0.00021 0.00000 -0.00122 -0.00113 1.92282 A90 1.87020 -0.00049 0.00000 0.00396 0.00408 1.87428 A91 1.91874 -0.00013 0.00000 0.00054 0.00070 1.91944 A92 1.90237 -0.00016 0.00000 0.00082 0.00053 1.90290 A93 1.85548 0.00033 0.00000 0.00289 0.00311 1.85859 D1 0.34959 -0.00040 0.00000 0.09438 0.09438 0.44397 D2 3.12130 0.00004 0.00000 0.00219 0.00217 3.12347 D3 -1.21314 0.00009 0.00000 0.00855 0.00826 -1.20487 D4 -1.63985 0.00029 0.00000 0.00361 0.00363 -1.63622 D5 -0.81229 -0.00025 0.00000 0.01418 0.01416 -0.79813 D6 -1.27738 0.00017 0.00000 0.00899 0.00877 -1.26861 D7 -0.75699 0.00002 0.00000 0.03114 0.03170 -0.72530 D8 -2.77369 -0.00041 0.00000 0.08739 0.08739 -2.68629 D9 -0.00198 0.00003 0.00000 -0.00480 -0.00481 -0.00679 D10 1.94677 0.00008 0.00000 0.00155 0.00128 1.94805 D11 1.52006 0.00028 0.00000 -0.00338 -0.00336 1.51671 D12 2.34762 -0.00026 0.00000 0.00719 0.00718 2.35480 D13 1.88253 0.00015 0.00000 0.00200 0.00179 1.88432 D14 2.40292 0.00001 0.00000 0.02415 0.02471 2.42763 D15 0.00306 -0.00005 0.00000 0.00780 0.00785 0.01090 D16 -3.12404 -0.00006 0.00000 0.00227 0.00232 -3.12172 D17 0.00014 0.00000 0.00000 -0.00002 -0.00002 0.00012 D18 -2.73872 -0.00039 0.00000 0.09521 0.09446 -2.64426 D19 1.39633 0.00039 0.00000 0.01930 0.01937 1.41570 D20 1.84238 0.00014 0.00000 0.01867 0.01836 1.86074 D21 1.83880 0.00006 0.00000 0.01369 0.01345 1.85225 D22 2.34779 -0.00007 0.00000 0.02432 0.02413 2.37192 D23 2.73833 -0.00010 0.00000 0.02718 0.02696 2.76528 D24 2.73967 0.00039 0.00000 -0.09556 -0.09483 2.64484 D25 0.00081 0.00000 0.00000 -0.00033 -0.00035 0.00046 D26 -2.14733 0.00078 0.00000 -0.07625 -0.07543 -2.22276 D27 -1.70127 0.00052 0.00000 -0.07687 -0.07645 -1.77772 D28 -1.70486 0.00045 0.00000 -0.08185 -0.08136 -1.78621 D29 -1.19587 0.00031 0.00000 -0.07122 -0.07068 -1.26654 D30 -0.80533 0.00028 0.00000 -0.06836 -0.06785 -0.87318 D31 -1.84142 -0.00014 0.00000 -0.01898 -0.01867 -1.86010 D32 1.70290 -0.00053 0.00000 0.07625 0.07581 1.77871 D33 -0.44523 0.00025 0.00000 0.00033 0.00072 -0.44451 D34 0.00082 0.00000 0.00000 -0.00029 -0.00030 0.00052 D35 -0.00277 -0.00008 0.00000 -0.00527 -0.00520 -0.00797 D36 0.50623 -0.00021 0.00000 0.00536 0.00548 0.51171 D37 0.89676 -0.00024 0.00000 0.00822 0.00830 0.90507 D38 -1.39588 -0.00039 0.00000 -0.01943 -0.01951 -1.41539 D39 2.14844 -0.00078 0.00000 0.07580 0.07497 2.22341 D40 0.00031 0.00000 0.00000 -0.00012 -0.00012 0.00019 D41 0.44636 -0.00025 0.00000 -0.00075 -0.00113 0.44523 D42 0.44278 -0.00033 0.00000 -0.00573 -0.00604 0.43674 D43 0.95177 -0.00046 0.00000 0.00490 0.00464 0.95641 D44 1.34231 -0.00049 0.00000 0.00776 0.00746 1.34977 D45 -1.83706 -0.00006 0.00000 -0.01425 -0.01402 -1.85107 D46 1.70727 -0.00045 0.00000 0.08098 0.08046 1.78773 D47 -0.44087 0.00033 0.00000 0.00507 0.00538 -0.43549 D48 0.00519 0.00008 0.00000 0.00444 0.00436 0.00955 D49 0.00160 0.00000 0.00000 -0.00054 -0.00054 0.00106 D50 0.51059 -0.00013 0.00000 0.01009 0.01014 0.52073 D51 0.90113 -0.00016 0.00000 0.01295 0.01296 0.91409 D52 -2.34734 0.00007 0.00000 -0.02440 -0.02421 -2.37155 D53 1.19699 -0.00032 0.00000 0.07083 0.07027 1.26725 D54 -0.95115 0.00046 0.00000 -0.00508 -0.00482 -0.95597 D55 -0.50509 0.00021 0.00000 -0.00571 -0.00584 -0.51093 D56 -0.50868 0.00013 0.00000 -0.01069 -0.01074 -0.51942 D57 0.00031 0.00000 0.00000 -0.00006 -0.00006 0.00025 D58 0.39085 -0.00003 0.00000 0.00280 0.00276 0.39361 D59 -2.73783 0.00011 0.00000 -0.02720 -0.02698 -2.76481 D60 0.80649 -0.00028 0.00000 0.06803 0.06750 0.87400 D61 -1.34164 0.00049 0.00000 -0.00789 -0.00758 -1.34922 D62 -0.89559 0.00024 0.00000 -0.00852 -0.00860 -0.90419 D63 -0.89917 0.00017 0.00000 -0.01350 -0.01350 -0.91268 D64 -0.39018 0.00003 0.00000 -0.00286 -0.00282 -0.39300 D65 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D66 -1.87689 0.00001 0.00000 0.00479 0.00502 -1.87187 D67 0.27633 -0.00007 0.00000 0.03543 0.03593 0.31226 D68 2.31494 0.00003 0.00000 -0.00066 -0.00099 2.31395 D69 -1.81502 -0.00005 0.00000 0.02998 0.02992 -1.78510 D70 -0.00059 0.00000 0.00000 0.00022 0.00022 -0.00037 D71 2.15263 -0.00008 0.00000 0.03086 0.03113 2.18376 D72 2.70301 -0.00005 0.00000 0.01311 0.01324 2.71625 D73 -1.42695 -0.00012 0.00000 0.04375 0.04415 -1.38280 D74 1.59721 0.00005 0.00000 0.00095 0.00087 1.59808 D75 -2.53275 -0.00003 0.00000 0.03158 0.03178 -2.50097 D76 1.73943 0.00007 0.00000 -0.00074 -0.00069 1.73874 D77 -2.39054 -0.00001 0.00000 0.02990 0.03022 -2.36031 D78 0.56826 0.00003 0.00000 -0.03701 -0.03658 0.53168 D79 -2.00250 -0.00010 0.00000 -0.00178 -0.00159 -2.00409 D80 2.57020 0.00013 0.00000 -0.03512 -0.03488 2.53532 D81 -0.00056 0.00000 0.00000 0.00012 0.00011 -0.00045 D82 1.01199 0.00006 0.00000 -0.03039 -0.03024 0.98174 D83 -1.55878 -0.00007 0.00000 0.00484 0.00475 -1.55403 D84 -0.07128 0.00037 0.00000 -0.03597 -0.03583 -0.10711 D85 -2.64205 0.00024 0.00000 -0.00073 -0.00084 -2.64288 D86 -2.00030 0.00029 0.00000 -0.00950 -0.00978 -2.01009 D87 -3.12168 -0.00004 0.00000 -0.00198 -0.00195 -3.12363 D88 -0.35021 0.00039 0.00000 -0.09411 -0.09414 -0.44435 D89 1.63906 -0.00029 0.00000 -0.00333 -0.00334 1.63572 D90 1.21276 -0.00009 0.00000 -0.00845 -0.00816 1.20460 D91 0.81167 0.00025 0.00000 -0.01399 -0.01396 0.79771 D92 1.27794 -0.00016 0.00000 -0.00923 -0.00902 1.26892 D93 0.75764 -0.00001 0.00000 -0.03140 -0.03196 0.72569 D94 0.00174 -0.00003 0.00000 0.00482 0.00484 0.00658 D95 2.77321 0.00040 0.00000 -0.08730 -0.08735 2.68586 D96 -1.52070 -0.00028 0.00000 0.00347 0.00345 -1.51725 D97 -1.94700 -0.00008 0.00000 -0.00164 -0.00137 -1.94837 D98 -2.34809 0.00026 0.00000 -0.00719 -0.00717 -2.35526 D99 -1.88182 -0.00015 0.00000 -0.00243 -0.00223 -1.88405 D100 -2.40212 0.00000 0.00000 -0.02460 -0.02517 -2.42728 D101 -0.00297 0.00005 0.00000 -0.00781 -0.00786 -0.01083 D102 3.12424 0.00006 0.00000 -0.00242 -0.00248 3.12176 D103 -0.00059 0.00000 0.00000 0.00022 0.00022 -0.00037 D104 -2.15381 0.00007 0.00000 -0.03040 -0.03068 -2.18449 D105 1.87553 -0.00001 0.00000 -0.00426 -0.00449 1.87104 D106 -0.27769 0.00007 0.00000 -0.03488 -0.03539 -0.31308 D107 -2.31710 0.00000 0.00000 0.00174 0.00208 -2.31502 D108 1.81287 0.00007 0.00000 -0.02888 -0.02882 1.78405 D109 -2.70285 0.00005 0.00000 -0.01319 -0.01332 -2.71617 D110 1.42711 0.00012 0.00000 -0.04381 -0.04421 1.38290 D111 -1.59719 -0.00005 0.00000 -0.00098 -0.00090 -1.59809 D112 2.53278 0.00003 0.00000 -0.03160 -0.03180 2.50098 D113 -1.73943 -0.00005 0.00000 0.00083 0.00078 -1.73865 D114 2.39053 0.00002 0.00000 -0.02979 -0.03011 2.36042 D115 -0.00056 0.00000 0.00000 0.00012 0.00011 -0.00045 D116 -2.57150 -0.00013 0.00000 0.03498 0.03474 -2.53676 D117 2.00067 0.00010 0.00000 0.00235 0.00217 2.00284 D118 -0.57027 -0.00003 0.00000 0.03721 0.03680 -0.53347 D119 1.55862 0.00007 0.00000 -0.00491 -0.00481 1.55381 D120 -1.01231 -0.00006 0.00000 0.02996 0.02981 -0.98250 D121 2.64203 -0.00024 0.00000 0.00059 0.00069 2.64272 D122 0.07110 -0.00037 0.00000 0.03545 0.03531 0.10641 D123 1.99859 -0.00028 0.00000 0.01044 0.01069 2.00928 D124 -1.22467 -0.00009 0.00000 0.02756 0.02782 -1.19685 D125 1.73576 0.00022 0.00000 0.03350 0.03369 1.76946 D126 -2.94704 0.00057 0.00000 -0.00097 -0.00098 -2.94802 D127 0.01339 0.00088 0.00000 0.00497 0.00489 0.01829 D128 0.53015 -0.00108 0.00000 0.05974 0.05925 0.58940 D129 -2.79260 -0.00077 0.00000 0.06568 0.06513 -2.72748 D130 1.59768 0.00063 0.00000 -0.05704 -0.05707 1.54060 D131 -2.67357 0.00085 0.00000 -0.05198 -0.05163 -2.72520 D132 -0.50747 0.00103 0.00000 -0.05698 -0.05652 -0.56399 D133 -1.22215 -0.00091 0.00000 0.00294 0.00267 -1.21948 D134 0.78978 -0.00069 0.00000 0.00800 0.00811 0.79789 D135 2.95588 -0.00052 0.00000 0.00300 0.00322 2.95910 D136 0.00030 0.00000 0.00000 -0.00011 -0.00011 0.00019 D137 -0.84867 -0.00058 0.00000 0.04348 0.04329 -0.80539 D138 2.11498 -0.00031 0.00000 0.04689 0.04687 2.16185 D139 0.84892 0.00058 0.00000 -0.04346 -0.04327 0.80566 D140 -0.00006 0.00000 0.00000 0.00013 0.00013 0.00007 D141 2.96360 0.00027 0.00000 0.00354 0.00371 2.96732 D142 -2.11463 0.00031 0.00000 -0.04698 -0.04695 -2.16158 D143 -2.96361 -0.00027 0.00000 -0.00338 -0.00356 -2.96717 D144 0.00005 0.00000 0.00000 0.00003 0.00003 0.00008 D145 1.22620 0.00007 0.00000 -0.02845 -0.02871 1.19749 D146 2.94705 -0.00058 0.00000 0.00099 0.00101 2.94806 D147 -0.53003 0.00108 0.00000 -0.05982 -0.05933 -0.58936 D148 -1.73434 -0.00023 0.00000 -0.03429 -0.03448 -1.76882 D149 -0.01349 -0.00088 0.00000 -0.00484 -0.00476 -0.01825 D150 2.79261 0.00078 0.00000 -0.06565 -0.06510 2.72751 D151 0.50724 -0.00103 0.00000 0.05678 0.05632 0.56356 D152 2.67324 -0.00086 0.00000 0.05188 0.05153 2.72476 D153 -1.59793 -0.00063 0.00000 0.05686 0.05689 -1.54104 D154 -2.95601 0.00052 0.00000 -0.00329 -0.00351 -2.95952 D155 -0.79001 0.00069 0.00000 -0.00819 -0.00830 -0.79832 D156 1.22200 0.00091 0.00000 -0.00321 -0.00294 1.21907 D157 0.00029 0.00000 0.00000 -0.00005 -0.00005 0.00023 D158 -0.31951 0.00027 0.00000 -0.01100 -0.01049 -0.32999 D159 0.84729 0.00083 0.00000 -0.01997 -0.01994 0.82735 D160 -1.32151 0.00048 0.00000 -0.01415 -0.01418 -1.33569 D161 2.93435 0.00025 0.00000 -0.01840 -0.01863 2.91573 D162 0.32060 -0.00027 0.00000 0.01062 0.01011 0.33071 D163 0.00081 0.00000 0.00000 -0.00033 -0.00032 0.00049 D164 1.16761 0.00056 0.00000 -0.00930 -0.00978 1.15783 D165 -1.00119 0.00021 0.00000 -0.00348 -0.00402 -1.00521 D166 -3.02852 -0.00002 0.00000 -0.00773 -0.00846 -3.03698 D167 -0.84687 -0.00083 0.00000 0.02007 0.02004 -0.82682 D168 -1.16666 -0.00056 0.00000 0.00912 0.00961 -1.15705 D169 0.00013 0.00000 0.00000 0.00016 0.00016 0.00029 D170 -2.16867 -0.00035 0.00000 0.00597 0.00592 -2.16275 D171 2.08720 -0.00058 0.00000 0.00173 0.00147 2.08867 D172 -2.93377 -0.00025 0.00000 0.01837 0.01859 -2.91518 D173 3.02962 0.00002 0.00000 0.00742 0.00816 3.03778 D174 -2.08677 0.00058 0.00000 -0.00155 -0.00129 -2.08806 D175 2.02761 0.00023 0.00000 0.00427 0.00447 2.03208 D176 0.00029 0.00000 0.00000 0.00002 0.00002 0.00031 D177 1.32244 -0.00049 0.00000 0.01381 0.01383 1.33628 D178 1.00265 -0.00021 0.00000 0.00286 0.00340 1.00605 D179 2.16944 0.00035 0.00000 -0.00611 -0.00605 2.16339 D180 0.00064 -0.00001 0.00000 -0.00029 -0.00029 0.00035 D181 -2.02668 -0.00023 0.00000 -0.00454 -0.00474 -2.03142 Item Value Threshold Converged? Maximum Force 0.003609 0.000450 NO RMS Force 0.000554 0.000300 NO Maximum Displacement 0.104568 0.001800 NO RMS Displacement 0.015878 0.001200 NO Predicted change in Energy= 1.744403D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.461320 1.139136 -0.258548 2 6 0 0.264821 0.703236 -1.030924 3 1 0 -0.158595 1.348739 -1.804495 4 6 0 1.461332 -1.139123 -0.258693 5 6 0 0.264865 -0.703138 -1.031116 6 1 0 -0.158132 -1.348538 -1.805019 7 8 0 1.947092 -2.219338 0.036234 8 8 0 1.947098 2.219314 0.036486 9 8 0 2.152827 -0.000024 0.198383 10 6 0 -1.296440 1.355991 0.306191 11 6 0 -0.833059 0.698639 1.441454 12 6 0 -0.833398 -0.700153 1.440844 13 6 0 -1.297017 -1.356281 0.304969 14 1 0 -1.142681 2.441968 0.196819 15 1 0 -0.326450 1.253049 2.246107 16 1 0 -0.327125 -1.255524 2.245047 17 1 0 -1.143820 -2.442244 0.194660 18 6 0 -2.400542 0.762052 -0.499669 19 1 0 -3.371335 1.129104 -0.062521 20 1 0 -2.360393 1.146040 -1.553514 21 6 0 -2.400728 -0.761139 -0.500533 22 1 0 -2.360302 -1.143967 -1.554793 23 1 0 -3.371750 -1.128435 -0.064106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489357 0.000000 3 H 2.249002 1.092871 0.000000 4 C 2.278259 2.328576 3.347107 0.000000 5 C 2.328591 1.406374 2.233301 1.489380 0.000000 6 H 3.347046 2.233358 2.697277 2.248920 1.092883 7 O 3.406203 3.536991 4.533584 1.220578 2.503595 8 O 1.220579 2.503581 2.929344 3.406200 3.537006 9 O 1.408776 2.360156 3.342656 1.408770 2.360177 10 C 2.823330 2.156734 2.397862 3.761648 2.909652 11 C 2.889328 2.705183 3.378420 3.395894 3.046969 12 C 3.396563 3.047166 3.896864 2.889101 2.704954 13 C 3.762057 2.909563 3.614274 2.823713 2.156662 14 H 2.947126 2.551784 2.483713 4.451134 3.657964 15 H 3.079349 3.375030 4.055208 3.897778 3.862190 16 H 3.898835 3.862528 4.817611 3.079097 3.374733 17 H 4.451790 3.657919 4.397596 2.947960 2.551747 18 C 3.887713 2.718428 2.659530 4.311219 3.087655 19 H 4.836640 3.786925 3.661204 5.342098 4.185360 20 H 4.035154 2.713102 2.225307 4.637252 3.253358 21 C 4.311034 3.087209 3.343511 3.888041 2.718505 22 H 4.636551 3.252364 3.335184 4.035441 2.712945 23 H 5.342120 4.185021 4.414715 4.837009 3.786945 6 7 8 9 10 6 H 0.000000 7 O 2.929245 0.000000 8 O 4.533509 4.438652 0.000000 9 O 3.342550 2.234720 2.234725 0.000000 10 C 3.614890 4.834910 3.367285 3.707808 0.000000 11 C 3.896928 4.268310 3.466362 3.308907 1.391279 12 C 3.378167 3.465830 4.269270 3.309294 2.393653 13 C 2.397742 3.367689 4.835416 3.708398 2.712273 14 H 4.398252 5.594664 3.101938 4.101670 1.102248 15 H 4.817489 4.702127 3.314380 3.451112 2.171348 16 H 4.054657 3.313586 4.703651 3.451851 3.393927 17 H 2.483242 3.102987 5.595438 4.102723 3.802936 18 C 3.344687 5.298849 4.616607 4.669176 1.490375 19 H 4.415844 6.285498 5.429926 5.644410 2.119580 20 H 3.337083 5.692758 4.715347 4.975113 2.152807 21 C 2.660067 4.617143 5.298593 4.669330 2.520416 22 H 2.225762 4.716083 5.691883 4.974994 3.293153 23 H 3.661497 5.430490 6.285514 5.644746 3.258282 11 12 13 14 15 11 C 0.000000 12 C 1.398792 0.000000 13 C 2.393648 1.391280 0.000000 14 H 2.164297 3.393550 3.802922 0.000000 15 H 1.100677 2.172657 3.393909 2.505863 0.000000 16 H 2.172667 1.100677 2.171346 4.304860 2.508573 17 H 3.393555 2.164306 1.102249 4.884213 4.304849 18 C 2.495794 2.891293 2.520426 2.211205 3.475950 19 H 2.981626 3.470939 3.258065 2.599571 3.823148 20 H 3.391571 3.834882 3.293378 2.495178 4.311090 21 C 2.891341 2.495834 1.490371 3.511250 3.987934 22 H 3.834732 3.391497 2.152758 4.172491 4.932452 23 H 3.471291 2.981867 2.119587 4.217179 4.503598 16 17 18 19 20 16 H 0.000000 17 H 2.505870 0.000000 18 C 3.987874 3.511262 0.000000 19 H 4.503170 4.216930 1.126173 0.000000 20 H 4.932621 4.172762 1.122340 1.801486 0.000000 21 C 3.475982 2.211159 1.523191 2.169551 2.178928 22 H 4.311037 2.495183 2.178948 2.901020 2.290007 23 H 3.823359 2.599370 2.169539 2.257539 2.900761 21 22 23 21 C 0.000000 22 H 1.122344 0.000000 23 H 1.126170 1.801504 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.463350 1.139166 -0.243292 2 6 0 0.273256 0.703211 -1.025470 3 1 0 -0.143768 1.348658 -1.802552 4 6 0 1.463358 -1.139093 -0.243268 5 6 0 0.273299 -0.703163 -1.025558 6 1 0 -0.143308 -1.348619 -1.802873 7 8 0 1.946669 -2.219286 0.055732 8 8 0 1.946683 2.219366 0.055656 9 8 0 2.151065 0.000040 0.219407 10 6 0 -1.298970 1.356068 0.298685 11 6 0 -0.844962 0.698799 1.437776 12 6 0 -0.845299 -0.699993 1.437267 13 6 0 -1.299542 -1.356204 0.297658 14 1 0 -1.144313 2.442037 0.190503 15 1 0 -0.345000 1.253267 2.246536 16 1 0 -0.345673 -1.255305 2.245656 17 1 0 -1.145445 -2.442176 0.188695 18 6 0 -2.396395 0.762071 -0.516204 19 1 0 -3.370757 1.129157 -0.087099 20 1 0 -2.347560 1.145981 -1.569710 21 6 0 -2.396577 -0.761120 -0.516956 22 1 0 -2.347465 -1.144026 -1.570820 23 1 0 -3.371163 -1.128382 -0.088519 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2579718 0.8608389 0.6527603 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.8967431567 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.514718655525E-01 A.U. after 14 cycles Convg = 0.7602D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000344537 0.000376101 0.000019312 2 6 0.000323527 0.002703778 -0.000010503 3 1 -0.000087221 0.000056319 -0.000214543 4 6 0.000345992 -0.000376525 0.000016483 5 6 0.000331646 -0.002715291 -0.000016507 6 1 -0.000098135 -0.000046005 -0.000211384 7 8 -0.000049912 -0.000018221 0.000043194 8 8 -0.000050063 0.000018143 0.000043141 9 8 0.000096513 0.000000292 0.000050098 10 6 -0.000402132 0.001211261 -0.002050783 11 6 0.000978287 -0.002652980 0.001746347 12 6 0.000978112 0.002653034 0.001748294 13 6 -0.000396005 -0.001213533 -0.002047285 14 1 -0.000220544 0.000288923 0.000172559 15 1 -0.000188677 -0.000018203 0.000101603 16 1 -0.000187600 0.000019087 0.000100849 17 1 -0.000218533 -0.000289381 0.000175714 18 6 -0.000677781 -0.000189029 0.000253461 19 1 -0.000078461 0.000025715 -0.000144232 20 1 0.000006049 0.000015350 0.000058710 21 6 -0.000674322 0.000189991 0.000251638 22 1 0.000003580 -0.000012079 0.000058997 23 1 -0.000078855 -0.000026749 -0.000145164 ------------------------------------------------------------------- Cartesian Forces: Max 0.002715291 RMS 0.000858884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001948470 RMS 0.000234276 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.02127 0.00029 0.00144 0.00254 0.00325 Eigenvalues --- 0.00423 0.00569 0.00583 0.00731 0.00797 Eigenvalues --- 0.00890 0.00954 0.01017 0.01162 0.01269 Eigenvalues --- 0.01336 0.01527 0.01579 0.01657 0.01731 Eigenvalues --- 0.01817 0.02146 0.02228 0.02320 0.02387 Eigenvalues --- 0.03023 0.03101 0.04161 0.04395 0.04673 Eigenvalues --- 0.04799 0.05362 0.06466 0.06489 0.08594 Eigenvalues --- 0.08888 0.08987 0.13012 0.13165 0.18809 Eigenvalues --- 0.18955 0.22317 0.22353 0.25119 0.26313 Eigenvalues --- 0.26596 0.28242 0.28327 0.30695 0.32983 Eigenvalues --- 0.33259 0.33907 0.34166 0.34806 0.35676 Eigenvalues --- 0.36737 0.38143 0.41699 0.42345 0.51815 Eigenvalues --- 0.64796 1.17582 1.18221 Eigenvectors required to have negative eigenvalues: R18 R6 R19 R8 R20 1 -0.32975 -0.32966 -0.22370 -0.22369 -0.13956 R9 D147 D128 R22 R11 1 -0.13940 -0.13108 0.13104 -0.12904 -0.12902 RFO step: Lambda0=1.761574798D-05 Lambda=-8.25660548D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00257788 RMS(Int)= 0.00000781 Iteration 2 RMS(Cart)= 0.00000548 RMS(Int)= 0.00000426 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000426 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81448 0.00025 0.00000 -0.00013 -0.00013 2.81434 R2 2.30656 0.00001 0.00000 -0.00004 -0.00004 2.30652 R3 2.66220 0.00053 0.00000 0.00033 0.00033 2.66254 R4 2.06523 0.00025 0.00000 0.00015 0.00015 2.06538 R5 2.65766 0.00195 0.00000 0.00355 0.00356 2.66122 R6 4.07564 -0.00015 0.00000 0.01088 0.01090 4.08653 R7 5.11205 0.00056 0.00000 0.00076 0.00075 5.11281 R8 4.82217 0.00008 0.00000 0.01827 0.01827 4.84045 R9 5.13708 0.00023 0.00000 0.01849 0.01849 5.15558 R10 5.12702 0.00016 0.00000 0.01668 0.01668 5.14370 R11 4.53130 -0.00016 0.00000 0.00165 0.00165 4.53295 R12 5.02578 0.00024 0.00000 0.01135 0.01135 5.03713 R13 2.81452 0.00025 0.00000 -0.00017 -0.00017 2.81435 R14 2.30656 0.00001 0.00000 -0.00004 -0.00004 2.30652 R15 2.66219 0.00053 0.00000 0.00034 0.00034 2.66253 R16 2.06525 0.00025 0.00000 0.00015 0.00015 2.06540 R17 5.11162 0.00056 0.00000 0.00113 0.00112 5.11275 R18 4.07550 -0.00015 0.00000 0.01094 0.01095 4.08645 R19 4.82210 0.00008 0.00000 0.01827 0.01827 4.84038 R20 5.13723 0.00023 0.00000 0.01832 0.01832 5.15555 R21 5.12672 0.00017 0.00000 0.01697 0.01697 5.14369 R22 4.53108 -0.00016 0.00000 0.00187 0.00187 4.53294 R23 5.02680 0.00024 0.00000 0.01042 0.01042 5.03722 R24 2.62914 0.00168 0.00000 0.00292 0.00293 2.63206 R25 2.08295 0.00014 0.00000 0.00028 0.00027 2.08322 R26 2.81640 0.00016 0.00000 0.00045 0.00044 2.81684 R27 2.64333 -0.00120 0.00000 -0.00293 -0.00293 2.64041 R28 2.07998 -0.00002 0.00000 -0.00008 -0.00008 2.07989 R29 2.62914 0.00168 0.00000 0.00292 0.00293 2.63207 R30 2.07998 -0.00002 0.00000 -0.00009 -0.00009 2.07989 R31 2.08295 0.00014 0.00000 0.00028 0.00027 2.08322 R32 2.81639 0.00017 0.00000 0.00045 0.00044 2.81684 R33 2.12816 0.00002 0.00000 -0.00010 -0.00010 2.12805 R34 2.12092 -0.00007 0.00000 0.00021 0.00020 2.12111 R35 2.87841 0.00047 0.00000 -0.00028 -0.00029 2.87813 R36 2.12092 -0.00007 0.00000 0.00021 0.00020 2.12113 R37 2.12815 0.00002 0.00000 -0.00010 -0.00010 2.12805 A1 2.35195 0.00007 0.00000 0.00008 0.00008 2.35202 A2 1.90274 -0.00019 0.00000 -0.00003 -0.00004 1.90270 A3 2.02845 0.00013 0.00000 -0.00003 -0.00003 2.02842 A4 2.10071 0.00008 0.00000 0.00201 0.00202 2.10273 A5 1.86787 -0.00007 0.00000 -0.00034 -0.00034 1.86753 A6 1.74311 0.00017 0.00000 0.00398 0.00398 1.74708 A7 1.42283 -0.00001 0.00000 0.00273 0.00274 1.42556 A8 1.56498 0.00011 0.00000 0.00448 0.00448 1.56946 A9 2.31856 0.00016 0.00000 0.00142 0.00142 2.31998 A10 2.54895 0.00015 0.00000 0.00130 0.00130 2.55024 A11 2.20255 0.00000 0.00000 -0.00065 -0.00066 2.20189 A12 2.08367 0.00026 0.00000 -0.00339 -0.00340 2.08028 A13 1.29159 -0.00002 0.00000 -0.00239 -0.00240 1.28919 A14 0.91773 0.00002 0.00000 -0.00128 -0.00128 0.91645 A15 1.87839 -0.00008 0.00000 -0.00075 -0.00075 1.87764 A16 1.56923 -0.00031 0.00000 -0.00049 -0.00049 1.56875 A17 2.32055 -0.00006 0.00000 -0.00278 -0.00278 2.31777 A18 1.59249 -0.00014 0.00000 -0.00065 -0.00065 1.59184 A19 1.73474 -0.00010 0.00000 -0.00143 -0.00143 1.73331 A20 0.88869 -0.00007 0.00000 -0.00361 -0.00361 0.88508 A21 0.84675 0.00030 0.00000 -0.00105 -0.00105 0.84570 A22 0.95637 0.00019 0.00000 -0.00158 -0.00159 0.95478 A23 1.35269 0.00017 0.00000 -0.00278 -0.00278 1.34991 A24 0.86377 0.00009 0.00000 -0.00322 -0.00322 0.86055 A25 0.98575 0.00003 0.00000 -0.00323 -0.00323 0.98252 A26 2.35193 0.00007 0.00000 0.00009 0.00009 2.35202 A27 1.90275 -0.00020 0.00000 -0.00004 -0.00005 1.90270 A28 2.02846 0.00013 0.00000 -0.00003 -0.00003 2.02843 A29 1.86783 -0.00007 0.00000 -0.00031 -0.00031 1.86752 A30 2.20264 -0.00001 0.00000 -0.00074 -0.00075 2.20189 A31 1.56956 -0.00031 0.00000 -0.00078 -0.00078 1.56878 A32 1.87836 -0.00008 0.00000 -0.00071 -0.00071 1.87766 A33 2.32054 -0.00006 0.00000 -0.00274 -0.00274 2.31780 A34 1.59208 -0.00015 0.00000 -0.00024 -0.00025 1.59183 A35 1.73401 -0.00010 0.00000 -0.00072 -0.00072 1.73328 A36 2.10053 0.00008 0.00000 0.00218 0.00218 2.10272 A37 1.42280 -0.00001 0.00000 0.00273 0.00273 1.42553 A38 1.74349 0.00017 0.00000 0.00359 0.00359 1.74708 A39 1.56564 0.00011 0.00000 0.00383 0.00383 1.56947 A40 2.31887 0.00016 0.00000 0.00110 0.00110 2.31998 A41 2.54969 0.00015 0.00000 0.00057 0.00057 2.55027 A42 2.08362 0.00026 0.00000 -0.00330 -0.00331 2.08031 A43 1.29118 -0.00002 0.00000 -0.00198 -0.00199 1.28919 A44 0.91830 0.00001 0.00000 -0.00179 -0.00179 0.91650 A45 0.84681 0.00030 0.00000 -0.00109 -0.00109 0.84572 A46 0.95641 0.00019 0.00000 -0.00162 -0.00162 0.95479 A47 1.35277 0.00017 0.00000 -0.00285 -0.00285 1.34992 A48 0.88872 -0.00007 0.00000 -0.00363 -0.00363 0.88509 A49 0.86374 0.00009 0.00000 -0.00319 -0.00318 0.86056 A50 0.98579 0.00003 0.00000 -0.00327 -0.00327 0.98252 A51 1.88353 0.00054 0.00000 0.00075 0.00075 1.88428 A52 2.16372 -0.00007 0.00000 -0.00514 -0.00514 2.15857 A53 1.41966 0.00009 0.00000 0.00510 0.00510 1.42477 A54 2.09441 0.00001 0.00000 -0.00070 -0.00069 2.09372 A55 2.09400 -0.00027 0.00000 -0.00086 -0.00085 2.09315 A56 2.02898 0.00024 0.00000 0.00018 0.00016 2.02914 A57 1.57220 0.00031 0.00000 0.00063 0.00063 1.57283 A58 2.07201 0.00003 0.00000 0.00006 0.00006 2.07206 A59 2.06240 0.00019 0.00000 0.00101 0.00100 2.06340 A60 2.10812 -0.00003 0.00000 -0.00104 -0.00104 2.10708 A61 2.09917 -0.00015 0.00000 0.00097 0.00097 2.10013 A62 1.57220 0.00031 0.00000 0.00064 0.00064 1.57284 A63 2.07190 0.00003 0.00000 0.00015 0.00015 2.07205 A64 2.06240 0.00019 0.00000 0.00101 0.00100 2.06340 A65 2.09918 -0.00015 0.00000 0.00095 0.00095 2.10013 A66 2.10811 -0.00003 0.00000 -0.00102 -0.00103 2.10708 A67 2.16355 -0.00007 0.00000 -0.00496 -0.00497 2.15858 A68 1.41932 0.00009 0.00000 0.00542 0.00542 1.42474 A69 2.09442 0.00001 0.00000 -0.00071 -0.00070 2.09373 A70 2.09406 -0.00027 0.00000 -0.00092 -0.00091 2.09315 A71 2.02892 0.00025 0.00000 0.00023 0.00021 2.02913 A72 2.76011 0.00000 0.00000 -0.00072 -0.00073 2.75938 A73 1.54917 0.00014 0.00000 0.00058 0.00058 1.54975 A74 2.57778 0.00000 0.00000 -0.00051 -0.00051 2.57727 A75 0.96877 -0.00006 0.00000 0.00119 0.00119 0.96996 A76 1.79304 0.00017 0.00000 -0.00004 -0.00004 1.79300 A77 1.87427 0.00009 0.00000 0.00111 0.00111 1.87538 A78 1.92289 -0.00022 0.00000 -0.00160 -0.00160 1.92129 A79 1.98113 0.00013 0.00000 0.00086 0.00086 1.98199 A80 1.85856 0.00001 0.00000 -0.00065 -0.00065 1.85791 A81 1.90291 -0.00016 0.00000 0.00067 0.00067 1.90359 A82 1.91942 0.00015 0.00000 -0.00043 -0.00043 1.91899 A83 1.54945 0.00015 0.00000 0.00032 0.00032 1.54977 A84 2.75993 0.00000 0.00000 -0.00057 -0.00057 2.75936 A85 1.79363 0.00017 0.00000 -0.00059 -0.00060 1.79304 A86 0.96874 -0.00005 0.00000 0.00123 0.00123 0.96997 A87 2.57725 0.00000 0.00000 -0.00001 -0.00001 2.57724 A88 1.98114 0.00013 0.00000 0.00085 0.00085 1.98199 A89 1.92282 -0.00022 0.00000 -0.00153 -0.00153 1.92129 A90 1.87428 0.00009 0.00000 0.00110 0.00110 1.87538 A91 1.91944 0.00015 0.00000 -0.00045 -0.00045 1.91899 A92 1.90290 -0.00017 0.00000 0.00068 0.00068 1.90358 A93 1.85859 0.00001 0.00000 -0.00068 -0.00068 1.85790 D1 0.44397 0.00010 0.00000 0.00109 0.00109 0.44506 D2 3.12347 0.00010 0.00000 0.00274 0.00274 3.12621 D3 -1.20487 0.00007 0.00000 0.00341 0.00341 -1.20147 D4 -1.63622 -0.00021 0.00000 0.00314 0.00314 -1.63308 D5 -0.79813 0.00007 0.00000 0.00154 0.00154 -0.79659 D6 -1.26861 -0.00009 0.00000 0.00228 0.00228 -1.26633 D7 -0.72530 -0.00004 0.00000 0.00063 0.00063 -0.72467 D8 -2.68629 0.00006 0.00000 -0.00029 -0.00028 -2.68658 D9 -0.00679 0.00007 0.00000 0.00136 0.00136 -0.00543 D10 1.94805 0.00003 0.00000 0.00203 0.00203 1.95008 D11 1.51671 -0.00025 0.00000 0.00176 0.00176 1.51846 D12 2.35480 0.00003 0.00000 0.00016 0.00016 2.35496 D13 1.88432 -0.00013 0.00000 0.00090 0.00090 1.88522 D14 2.42763 -0.00008 0.00000 -0.00075 -0.00075 2.42688 D15 0.01090 -0.00010 0.00000 -0.00211 -0.00211 0.00879 D16 -3.12172 -0.00013 0.00000 -0.00320 -0.00320 -3.12492 D17 0.00012 0.00000 0.00000 -0.00009 -0.00009 0.00003 D18 -2.64426 -0.00003 0.00000 -0.00308 -0.00307 -2.64734 D19 1.41570 -0.00010 0.00000 0.00254 0.00254 1.41825 D20 1.86074 0.00013 0.00000 0.00353 0.00353 1.86427 D21 1.85225 0.00006 0.00000 0.00367 0.00367 1.85592 D22 2.37192 0.00008 0.00000 0.00090 0.00090 2.37283 D23 2.76528 0.00003 0.00000 -0.00045 -0.00045 2.76483 D24 2.64484 0.00003 0.00000 0.00260 0.00260 2.64744 D25 0.00046 0.00000 0.00000 -0.00038 -0.00038 0.00008 D26 -2.22276 -0.00007 0.00000 0.00524 0.00524 -2.21752 D27 -1.77772 0.00016 0.00000 0.00623 0.00622 -1.77150 D28 -1.78621 0.00009 0.00000 0.00637 0.00636 -1.77985 D29 -1.26654 0.00011 0.00000 0.00360 0.00360 -1.26294 D30 -0.87318 0.00006 0.00000 0.00224 0.00224 -0.87094 D31 -1.86010 -0.00013 0.00000 -0.00412 -0.00412 -1.86422 D32 1.77871 -0.00016 0.00000 -0.00711 -0.00710 1.77161 D33 -0.44451 -0.00023 0.00000 -0.00149 -0.00148 -0.44600 D34 0.00052 0.00000 0.00000 -0.00050 -0.00050 0.00003 D35 -0.00797 -0.00007 0.00000 -0.00036 -0.00036 -0.00833 D36 0.51171 -0.00005 0.00000 -0.00313 -0.00312 0.50858 D37 0.90507 -0.00010 0.00000 -0.00448 -0.00448 0.90059 D38 -1.41539 0.00010 0.00000 -0.00282 -0.00282 -1.41821 D39 2.22341 0.00007 0.00000 -0.00580 -0.00580 2.21761 D40 0.00019 0.00000 0.00000 -0.00019 -0.00019 0.00001 D41 0.44523 0.00023 0.00000 0.00081 0.00080 0.44603 D42 0.43674 0.00016 0.00000 0.00095 0.00094 0.43767 D43 0.95641 0.00018 0.00000 -0.00182 -0.00183 0.95458 D44 1.34977 0.00013 0.00000 -0.00318 -0.00318 1.34659 D45 -1.85107 -0.00006 0.00000 -0.00477 -0.00476 -1.85583 D46 1.78773 -0.00009 0.00000 -0.00775 -0.00774 1.77999 D47 -0.43549 -0.00016 0.00000 -0.00213 -0.00212 -0.43761 D48 0.00955 0.00007 0.00000 -0.00114 -0.00113 0.00842 D49 0.00106 0.00000 0.00000 -0.00100 -0.00100 0.00006 D50 0.52073 0.00002 0.00000 -0.00377 -0.00376 0.51697 D51 0.91409 -0.00003 0.00000 -0.00513 -0.00511 0.90898 D52 -2.37155 -0.00008 0.00000 -0.00123 -0.00123 -2.37278 D53 1.26725 -0.00011 0.00000 -0.00422 -0.00422 1.26304 D54 -0.95597 -0.00018 0.00000 0.00140 0.00140 -0.95456 D55 -0.51093 0.00005 0.00000 0.00239 0.00239 -0.50854 D56 -0.51942 -0.00002 0.00000 0.00253 0.00253 -0.51689 D57 0.00025 0.00000 0.00000 -0.00024 -0.00024 0.00002 D58 0.39361 -0.00005 0.00000 -0.00159 -0.00159 0.39202 D59 -2.76481 -0.00003 0.00000 0.00003 0.00003 -2.76478 D60 0.87400 -0.00006 0.00000 -0.00295 -0.00295 0.87104 D61 -1.34922 -0.00013 0.00000 0.00267 0.00266 -1.34656 D62 -0.90419 0.00010 0.00000 0.00366 0.00365 -0.90053 D63 -0.91268 0.00003 0.00000 0.00380 0.00379 -0.90889 D64 -0.39300 0.00005 0.00000 0.00103 0.00102 -0.39198 D65 0.00036 0.00000 0.00000 -0.00033 -0.00033 0.00003 D66 -1.87187 0.00003 0.00000 0.00076 0.00076 -1.87111 D67 0.31226 0.00007 0.00000 0.00237 0.00237 0.31463 D68 2.31395 -0.00010 0.00000 -0.00259 -0.00258 2.31137 D69 -1.78510 -0.00006 0.00000 -0.00098 -0.00098 -1.78607 D70 -0.00037 0.00000 0.00000 0.00036 0.00036 -0.00001 D71 2.18376 0.00004 0.00000 0.00197 0.00197 2.18573 D72 2.71625 -0.00006 0.00000 -0.00312 -0.00312 2.71313 D73 -1.38280 -0.00002 0.00000 -0.00151 -0.00151 -1.38431 D74 1.59808 0.00004 0.00000 -0.00006 -0.00006 1.59802 D75 -2.50097 0.00008 0.00000 0.00155 0.00155 -2.49942 D76 1.73874 -0.00004 0.00000 -0.00089 -0.00089 1.73785 D77 -2.36031 0.00000 0.00000 0.00072 0.00072 -2.35959 D78 0.53168 0.00008 0.00000 0.00389 0.00389 0.53557 D79 -2.00409 0.00018 0.00000 0.00095 0.00095 -2.00314 D80 2.53532 -0.00011 0.00000 0.00337 0.00337 2.53868 D81 -0.00045 0.00000 0.00000 0.00042 0.00042 -0.00003 D82 0.98174 0.00016 0.00000 0.00356 0.00356 0.98530 D83 -1.55403 0.00027 0.00000 0.00061 0.00061 -1.55341 D84 -0.10711 -0.00010 0.00000 0.00292 0.00291 -0.10420 D85 -2.64288 0.00001 0.00000 -0.00003 -0.00003 -2.64291 D86 -2.01009 0.00007 0.00000 -0.00155 -0.00154 -2.01163 D87 -3.12363 -0.00010 0.00000 -0.00261 -0.00261 -3.12624 D88 -0.44435 -0.00010 0.00000 -0.00078 -0.00078 -0.44513 D89 1.63572 0.00021 0.00000 -0.00269 -0.00269 1.63303 D90 1.20460 -0.00007 0.00000 -0.00318 -0.00318 1.20142 D91 0.79771 -0.00007 0.00000 -0.00118 -0.00118 0.79653 D92 1.26892 0.00009 0.00000 -0.00261 -0.00260 1.26632 D93 0.72569 0.00004 0.00000 -0.00100 -0.00100 0.72468 D94 0.00658 -0.00007 0.00000 -0.00121 -0.00120 0.00538 D95 2.68586 -0.00007 0.00000 0.00063 0.00063 2.68649 D96 -1.51725 0.00025 0.00000 -0.00129 -0.00129 -1.51854 D97 -1.94837 -0.00003 0.00000 -0.00178 -0.00177 -1.95014 D98 -2.35526 -0.00003 0.00000 0.00022 0.00022 -2.35504 D99 -1.88405 0.00013 0.00000 -0.00120 -0.00120 -1.88525 D100 -2.42728 0.00008 0.00000 0.00040 0.00040 -2.42689 D101 -0.01083 0.00010 0.00000 0.00205 0.00205 -0.00878 D102 3.12176 0.00013 0.00000 0.00316 0.00316 3.12492 D103 -0.00037 0.00000 0.00000 0.00036 0.00036 -0.00001 D104 -2.18449 -0.00004 0.00000 -0.00127 -0.00127 -2.18575 D105 1.87104 -0.00002 0.00000 0.00004 0.00004 1.87108 D106 -0.31308 -0.00007 0.00000 -0.00159 -0.00159 -0.31467 D107 -2.31502 0.00011 0.00000 0.00359 0.00359 -2.31143 D108 1.78405 0.00007 0.00000 0.00196 0.00196 1.78601 D109 -2.71617 0.00006 0.00000 0.00306 0.00305 -2.71312 D110 1.38290 0.00002 0.00000 0.00143 0.00142 1.38433 D111 -1.59809 -0.00004 0.00000 0.00008 0.00008 -1.59801 D112 2.50098 -0.00008 0.00000 -0.00155 -0.00155 2.49943 D113 -1.73865 0.00004 0.00000 0.00082 0.00081 -1.73784 D114 2.36042 0.00000 0.00000 -0.00081 -0.00081 2.35961 D115 -0.00045 0.00000 0.00000 0.00042 0.00042 -0.00003 D116 -2.53676 0.00011 0.00000 -0.00199 -0.00199 -2.53876 D117 2.00284 -0.00018 0.00000 0.00023 0.00023 2.00307 D118 -0.53347 -0.00008 0.00000 -0.00219 -0.00219 -0.53566 D119 1.55381 -0.00027 0.00000 -0.00041 -0.00041 1.55340 D120 -0.98250 -0.00016 0.00000 -0.00283 -0.00283 -0.98533 D121 2.64272 -0.00001 0.00000 0.00019 0.00019 2.64291 D122 0.10641 0.00010 0.00000 -0.00223 -0.00223 0.10418 D123 2.00928 -0.00007 0.00000 0.00231 0.00231 2.01158 D124 -1.19685 -0.00004 0.00000 -0.00310 -0.00310 -1.19995 D125 1.76946 0.00007 0.00000 0.00304 0.00304 1.77250 D126 -2.94802 -0.00012 0.00000 -0.00603 -0.00603 -2.95405 D127 0.01829 -0.00001 0.00000 0.00011 0.00010 0.01839 D128 0.58940 -0.00014 0.00000 -0.00210 -0.00210 0.58730 D129 -2.72748 -0.00004 0.00000 0.00404 0.00404 -2.72344 D130 1.54060 0.00010 0.00000 0.00443 0.00443 1.54503 D131 -2.72520 0.00004 0.00000 0.00344 0.00344 -2.72176 D132 -0.56399 0.00016 0.00000 0.00228 0.00228 -0.56172 D133 -1.21948 0.00013 0.00000 0.00840 0.00840 -1.21109 D134 0.79789 0.00007 0.00000 0.00741 0.00741 0.80530 D135 2.95910 0.00019 0.00000 0.00625 0.00625 2.96535 D136 0.00019 0.00000 0.00000 -0.00019 -0.00019 0.00001 D137 -0.80539 0.00007 0.00000 -0.00507 -0.00507 -0.81046 D138 2.16185 0.00019 0.00000 0.00081 0.00081 2.16267 D139 0.80566 -0.00007 0.00000 0.00481 0.00482 0.81047 D140 0.00007 0.00000 0.00000 -0.00006 -0.00006 0.00001 D141 2.96732 0.00012 0.00000 0.00581 0.00582 2.97314 D142 -2.16158 -0.00019 0.00000 -0.00108 -0.00108 -2.16267 D143 -2.96717 -0.00012 0.00000 -0.00596 -0.00597 -2.97313 D144 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D145 1.19749 0.00004 0.00000 0.00250 0.00251 1.20000 D146 2.94806 0.00012 0.00000 0.00601 0.00601 2.95407 D147 -0.58936 0.00014 0.00000 0.00205 0.00205 -0.58731 D148 -1.76882 -0.00007 0.00000 -0.00361 -0.00361 -1.77243 D149 -0.01825 0.00001 0.00000 -0.00011 -0.00011 -0.01836 D150 2.72751 0.00004 0.00000 -0.00407 -0.00407 2.72344 D151 0.56356 -0.00017 0.00000 -0.00186 -0.00185 0.56171 D152 2.72476 -0.00004 0.00000 -0.00300 -0.00300 2.72177 D153 -1.54104 -0.00010 0.00000 -0.00400 -0.00400 -1.54504 D154 -2.95952 -0.00019 0.00000 -0.00586 -0.00586 -2.96537 D155 -0.79832 -0.00007 0.00000 -0.00701 -0.00701 -0.80532 D156 1.21907 -0.00013 0.00000 -0.00800 -0.00800 1.21106 D157 0.00023 0.00000 0.00000 -0.00022 -0.00022 0.00001 D158 -0.32999 -0.00003 0.00000 0.00064 0.00064 -0.32935 D159 0.82735 -0.00010 0.00000 -0.00221 -0.00221 0.82514 D160 -1.33569 -0.00002 0.00000 -0.00048 -0.00048 -1.33617 D161 2.91573 -0.00002 0.00000 0.00020 0.00021 2.91593 D162 0.33071 0.00003 0.00000 -0.00133 -0.00133 0.32939 D163 0.00049 0.00000 0.00000 -0.00047 -0.00047 0.00002 D164 1.15783 -0.00008 0.00000 -0.00332 -0.00332 1.15451 D165 -1.00521 0.00000 0.00000 -0.00159 -0.00158 -1.00679 D166 -3.03698 0.00001 0.00000 -0.00091 -0.00090 -3.03788 D167 -0.82682 0.00011 0.00000 0.00170 0.00170 -0.82512 D168 -1.15705 0.00008 0.00000 0.00256 0.00257 -1.15448 D169 0.00029 0.00000 0.00000 -0.00029 -0.00029 0.00000 D170 -2.16275 0.00008 0.00000 0.00145 0.00145 -2.16130 D171 2.08867 0.00008 0.00000 0.00213 0.00213 2.09080 D172 -2.91518 0.00002 0.00000 -0.00073 -0.00073 -2.91591 D173 3.03778 -0.00001 0.00000 0.00013 0.00013 3.03791 D174 -2.08806 -0.00008 0.00000 -0.00272 -0.00272 -2.09079 D175 2.03208 0.00000 0.00000 -0.00099 -0.00099 2.03110 D176 0.00031 0.00000 0.00000 -0.00031 -0.00031 0.00001 D177 1.33628 0.00002 0.00000 -0.00009 -0.00009 1.33618 D178 1.00605 0.00000 0.00000 0.00077 0.00077 1.00682 D179 2.16339 -0.00008 0.00000 -0.00209 -0.00209 2.16130 D180 0.00035 0.00000 0.00000 -0.00035 -0.00035 0.00000 D181 -2.03142 0.00000 0.00000 0.00033 0.00033 -2.03109 Item Value Threshold Converged? Maximum Force 0.001948 0.000450 NO RMS Force 0.000234 0.000300 YES Maximum Displacement 0.014876 0.001800 NO RMS Displacement 0.002579 0.001200 NO Predicted change in Energy=-3.261120D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.467748 1.139428 -0.259273 2 6 0 0.270560 0.704350 -1.030910 3 1 0 -0.155657 1.349532 -1.803326 4 6 0 1.467511 -1.139744 -0.260024 5 6 0 0.270424 -0.703906 -1.031397 6 1 0 -0.155863 -1.348471 -1.804300 7 8 0 1.952490 -2.219878 0.036397 8 8 0 1.952956 2.219263 0.037862 9 8 0 2.160153 -0.000381 0.195216 10 6 0 -1.299578 1.357222 0.305065 11 6 0 -0.832423 0.698054 1.439627 12 6 0 -0.832561 -0.699189 1.439110 13 6 0 -1.299839 -1.357420 0.304050 14 1 0 -1.150553 2.444377 0.199454 15 1 0 -0.328531 1.253483 2.245221 16 1 0 -0.328775 -1.255313 2.244291 17 1 0 -1.151046 -2.444529 0.197631 18 6 0 -2.404646 0.761827 -0.498823 19 1 0 -3.375573 1.129637 -0.062755 20 1 0 -2.364205 1.145198 -1.552993 21 6 0 -2.404790 -0.761212 -0.499394 22 1 0 -2.364421 -1.143803 -1.553857 23 1 0 -3.375792 -1.129162 -0.063609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489287 0.000000 3 H 2.250264 1.092953 0.000000 4 C 2.279172 2.329730 3.348575 0.000000 5 C 2.329730 1.408256 2.234732 1.489292 0.000000 6 H 3.348561 2.234736 2.698003 2.250266 1.092961 7 O 3.406954 3.538240 4.535367 1.220557 2.503538 8 O 1.220557 2.503536 2.931323 3.406952 3.538240 9 O 1.408954 2.360210 3.343563 1.408951 2.360212 10 C 2.832668 2.162500 2.398734 3.769741 2.915353 11 C 2.893416 2.705581 3.376267 3.399413 3.047576 12 C 3.399476 3.047589 3.894720 2.893350 2.705550 13 C 3.769764 2.915333 3.616320 2.832629 2.162458 14 H 2.961220 2.561455 2.489906 4.462208 3.666858 15 H 3.084172 3.375425 4.053374 3.902507 3.863463 16 H 3.902578 3.863473 4.816470 3.084087 3.375384 17 H 4.462241 3.666840 4.403354 2.961208 2.561416 18 C 3.898128 2.728213 2.665534 4.320486 3.096450 19 H 4.847317 3.796378 3.666852 5.352053 4.194453 20 H 4.044454 2.721930 2.232062 4.644865 3.260753 21 C 4.320491 3.096430 3.348742 3.898115 2.728201 22 H 4.644848 3.260716 3.340298 4.044468 2.721926 23 H 5.352071 4.194439 4.420385 4.847295 3.796359 6 7 8 9 10 6 H 0.000000 7 O 2.931324 0.000000 8 O 4.535350 4.439141 0.000000 9 O 3.343551 2.234841 2.234840 0.000000 10 C 3.616391 4.841877 3.375424 3.718184 0.000000 11 C 3.894748 4.270728 3.469489 3.315401 1.392828 12 C 3.376269 3.469381 4.270827 3.315410 2.394367 13 C 2.398729 3.375369 4.841920 3.718191 2.714643 14 H 4.403423 5.604528 3.115856 4.115536 1.102391 15 H 4.816493 4.705975 3.318184 3.459515 2.172072 16 H 4.053352 3.318034 4.706092 3.459527 3.395349 17 H 2.489871 3.115830 5.604579 4.115568 3.806168 18 C 3.348829 5.306756 4.626105 4.679748 1.490606 19 H 4.420468 6.294231 5.439727 5.655772 2.120576 20 H 3.340406 5.699451 4.724649 4.983814 2.151921 21 C 2.665582 4.626085 5.306772 4.679749 2.521193 22 H 2.232116 4.724676 5.699432 4.983818 3.293115 23 H 3.666885 5.439692 6.294267 5.655777 3.260167 11 12 13 14 15 11 C 0.000000 12 C 1.397243 0.000000 13 C 2.394365 1.392830 0.000000 14 H 2.165382 3.394094 3.806164 0.000000 15 H 1.100632 2.171818 3.395350 2.505815 0.000000 16 H 2.171817 1.100632 2.172078 4.306319 2.508797 17 H 3.394098 2.165389 1.102393 4.888906 4.306327 18 C 2.496706 2.891644 2.521193 2.211631 3.475882 19 H 2.985135 3.473775 3.260164 2.597693 3.824468 20 H 3.391470 3.834107 3.293111 2.496375 4.310699 21 C 2.891643 2.496707 1.490605 3.512449 3.987826 22 H 3.834110 3.391478 2.151926 4.174040 4.932020 23 H 3.473782 2.985140 2.120579 4.217945 4.504830 16 17 18 19 20 16 H 0.000000 17 H 2.505828 0.000000 18 C 3.987828 3.512447 0.000000 19 H 4.504822 4.217936 1.126117 0.000000 20 H 4.932017 4.174036 1.122445 1.801088 0.000000 21 C 3.475885 2.211623 1.523039 2.169881 2.178558 22 H 4.310709 2.496373 2.178564 2.900749 2.289001 23 H 3.824477 2.597678 2.169879 2.258799 2.900738 21 22 23 21 C 0.000000 22 H 1.122451 0.000000 23 H 1.126117 1.801089 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.467824 -1.139581 -0.243100 2 6 0 -0.277466 -0.704142 -1.025032 3 1 0 0.142034 -1.349029 -1.801361 4 6 0 -1.467782 1.139592 -0.243090 5 6 0 -0.277450 0.704114 -1.025048 6 1 0 0.142007 1.348974 -1.801434 7 8 0 -1.950240 2.219585 0.057922 8 8 0 -1.950325 -2.219557 0.057905 9 8 0 -2.156322 0.000017 0.217808 10 6 0 1.304350 -1.357326 0.296943 11 6 0 0.847080 -0.698576 1.435767 12 6 0 0.847098 0.698667 1.435716 13 6 0 1.304377 1.357317 0.296834 14 1 0 1.154497 -2.444458 0.192275 15 1 0 0.350299 -1.254318 2.245551 16 1 0 0.350327 1.254479 2.245458 17 1 0 1.154568 2.444448 0.192084 18 6 0 2.402296 -0.761568 -0.516380 19 1 0 3.377030 -1.129439 -0.088942 20 1 0 2.352669 -1.144589 -1.570284 21 6 0 2.402309 0.761472 -0.516442 22 1 0 2.352688 1.144411 -1.570383 23 1 0 3.377054 1.129359 -0.089042 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2580298 0.8575707 0.6505855 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5876753193 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.515043419398E-01 A.U. after 18 cycles Convg = 0.5463D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000049741 -0.000002776 0.000058789 2 6 0.000068928 0.000193602 -0.000116072 3 1 -0.000024423 -0.000010997 -0.000000239 4 6 -0.000047980 0.000003057 0.000054469 5 6 0.000069131 -0.000196396 -0.000118385 6 1 -0.000024341 0.000013718 0.000003817 7 8 0.000010077 -0.000004607 -0.000011022 8 8 0.000010186 0.000004269 -0.000011810 9 8 -0.000002498 0.000000248 0.000001607 10 6 -0.000112140 0.000081100 -0.000086615 11 6 0.000026560 0.000014358 0.000166016 12 6 0.000026927 -0.000014203 0.000164520 13 6 -0.000112492 -0.000082769 -0.000085572 14 1 -0.000000984 -0.000016635 -0.000037806 15 1 0.000020113 -0.000008239 0.000006623 16 1 0.000019616 0.000007810 0.000006419 17 1 -0.000000429 0.000017285 -0.000036677 18 6 0.000063324 -0.000030316 0.000016376 19 1 0.000004525 0.000015556 -0.000015671 20 1 -0.000005570 -0.000011816 0.000020194 21 6 0.000061423 0.000030121 0.000012614 22 1 -0.000005009 0.000013354 0.000023817 23 1 0.000004797 -0.000015724 -0.000015390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000196396 RMS 0.000060555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000114196 RMS 0.000015598 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.02143 0.00029 0.00144 0.00257 0.00341 Eigenvalues --- 0.00423 0.00569 0.00584 0.00731 0.00830 Eigenvalues --- 0.00890 0.00954 0.01013 0.01238 0.01269 Eigenvalues --- 0.01329 0.01527 0.01579 0.01650 0.01731 Eigenvalues --- 0.01819 0.02151 0.02228 0.02314 0.02387 Eigenvalues --- 0.03023 0.03099 0.04161 0.04397 0.04674 Eigenvalues --- 0.04804 0.05362 0.06467 0.06489 0.08593 Eigenvalues --- 0.08891 0.08988 0.13012 0.13156 0.18800 Eigenvalues --- 0.18955 0.22319 0.22353 0.25120 0.26315 Eigenvalues --- 0.26597 0.28248 0.28333 0.30695 0.32983 Eigenvalues --- 0.33256 0.33908 0.34141 0.34785 0.35676 Eigenvalues --- 0.36733 0.38143 0.41702 0.42342 0.51817 Eigenvalues --- 0.64780 1.17582 1.18220 Eigenvectors required to have negative eigenvalues: R18 R6 R19 R8 R20 1 -0.32975 -0.32960 -0.22278 -0.22272 -0.13956 R9 D147 D128 R22 R11 1 -0.13938 -0.13028 0.13022 -0.13021 -0.13018 RFO step: Lambda0=8.448418774D-09 Lambda=-8.66438102D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00048145 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81434 -0.00002 0.00000 -0.00011 -0.00011 2.81424 R2 2.30652 0.00000 0.00000 0.00002 0.00002 2.30654 R3 2.66254 0.00003 0.00000 0.00004 0.00004 2.66257 R4 2.06538 0.00000 0.00000 -0.00002 -0.00002 2.06536 R5 2.66122 0.00011 0.00000 0.00038 0.00038 2.66160 R6 4.08653 0.00001 0.00000 -0.00033 -0.00033 4.08620 R7 5.11281 0.00007 0.00000 0.00161 0.00161 5.11442 R8 4.84045 -0.00001 0.00000 -0.00122 -0.00122 4.83923 R9 5.15558 -0.00001 0.00000 -0.00077 -0.00077 5.15480 R10 5.14370 -0.00001 0.00000 -0.00147 -0.00147 5.14223 R11 4.53295 0.00000 0.00000 0.00118 0.00118 4.53413 R12 5.03713 -0.00001 0.00000 0.00074 0.00074 5.03787 R13 2.81435 -0.00002 0.00000 -0.00012 -0.00012 2.81423 R14 2.30652 0.00001 0.00000 0.00002 0.00002 2.30654 R15 2.66253 0.00003 0.00000 0.00004 0.00004 2.66257 R16 2.06540 0.00000 0.00000 -0.00003 -0.00003 2.06536 R17 5.11275 0.00007 0.00000 0.00177 0.00177 5.11451 R18 4.08645 0.00001 0.00000 -0.00026 -0.00026 4.08619 R19 4.84038 -0.00001 0.00000 -0.00119 -0.00119 4.83918 R20 5.15555 -0.00001 0.00000 -0.00070 -0.00070 5.15485 R21 5.14369 -0.00001 0.00000 -0.00086 -0.00086 5.14283 R22 4.53294 0.00000 0.00000 0.00128 0.00128 4.53422 R23 5.03722 -0.00001 0.00000 0.00045 0.00046 5.03768 R24 2.63206 0.00011 0.00000 0.00041 0.00041 2.63247 R25 2.08322 -0.00001 0.00000 -0.00004 -0.00004 2.08318 R26 2.81684 -0.00002 0.00000 -0.00011 -0.00012 2.81672 R27 2.64041 0.00006 0.00000 -0.00003 -0.00003 2.64038 R28 2.07989 0.00001 0.00000 0.00000 0.00000 2.07989 R29 2.63207 0.00011 0.00000 0.00041 0.00041 2.63247 R30 2.07989 0.00001 0.00000 0.00000 0.00000 2.07989 R31 2.08322 -0.00001 0.00000 -0.00004 -0.00004 2.08318 R32 2.81684 -0.00002 0.00000 -0.00012 -0.00012 2.81672 R33 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R34 2.12111 -0.00001 0.00000 0.00000 0.00000 2.12111 R35 2.87813 0.00003 0.00000 -0.00012 -0.00012 2.87801 R36 2.12113 -0.00001 0.00000 -0.00001 -0.00001 2.12111 R37 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 A1 2.35202 0.00001 0.00000 0.00003 0.00003 2.35205 A2 1.90270 -0.00002 0.00000 -0.00001 -0.00001 1.90270 A3 2.02842 0.00001 0.00000 -0.00002 -0.00002 2.02840 A4 2.10273 0.00001 0.00000 0.00048 0.00048 2.10321 A5 1.86753 0.00000 0.00000 -0.00003 -0.00003 1.86749 A6 1.74708 0.00000 0.00000 -0.00124 -0.00124 1.74584 A7 1.42556 -0.00002 0.00000 -0.00129 -0.00129 1.42427 A8 1.56946 0.00000 0.00000 -0.00085 -0.00085 1.56860 A9 2.31998 -0.00001 0.00000 -0.00120 -0.00120 2.31879 A10 2.55024 0.00000 0.00000 -0.00057 -0.00057 2.54967 A11 2.20189 -0.00001 0.00000 -0.00023 -0.00023 2.20166 A12 2.08028 0.00001 0.00000 0.00064 0.00064 2.08092 A13 1.28919 0.00000 0.00000 0.00054 0.00054 1.28974 A14 0.91645 0.00000 0.00000 0.00062 0.00062 0.91707 A15 1.87764 0.00000 0.00000 -0.00010 -0.00010 1.87753 A16 1.56875 0.00000 0.00000 0.00002 0.00002 1.56876 A17 2.31777 0.00000 0.00000 0.00004 0.00004 2.31782 A18 1.59184 -0.00001 0.00000 -0.00017 -0.00017 1.59167 A19 1.73331 -0.00001 0.00000 -0.00026 -0.00026 1.73305 A20 0.88508 0.00000 0.00000 0.00023 0.00023 0.88531 A21 0.84570 0.00001 0.00000 0.00005 0.00005 0.84575 A22 0.95478 0.00001 0.00000 -0.00006 -0.00006 0.95472 A23 1.34991 0.00001 0.00000 0.00005 0.00005 1.34996 A24 0.86055 0.00000 0.00000 0.00012 0.00012 0.86067 A25 0.98252 0.00000 0.00000 0.00020 0.00020 0.98271 A26 2.35202 0.00001 0.00000 0.00003 0.00003 2.35205 A27 1.90270 -0.00002 0.00000 -0.00001 -0.00001 1.90269 A28 2.02843 0.00001 0.00000 -0.00002 -0.00002 2.02840 A29 1.86752 0.00000 0.00000 -0.00002 -0.00002 1.86750 A30 2.20189 -0.00001 0.00000 -0.00024 -0.00024 2.20164 A31 1.56878 0.00000 0.00000 -0.00009 -0.00009 1.56868 A32 1.87766 0.00000 0.00000 -0.00004 -0.00004 1.87761 A33 2.31780 0.00000 0.00000 0.00010 0.00010 2.31790 A34 1.59183 -0.00001 0.00000 0.00008 0.00008 1.59191 A35 1.73328 -0.00001 0.00000 0.00017 0.00017 1.73346 A36 2.10272 0.00001 0.00000 0.00052 0.00052 2.10324 A37 1.42553 -0.00002 0.00000 -0.00130 -0.00130 1.42423 A38 1.74708 0.00000 0.00000 -0.00144 -0.00144 1.74564 A39 1.56947 0.00000 0.00000 -0.00118 -0.00118 1.56829 A40 2.31998 0.00000 0.00000 -0.00138 -0.00138 2.31859 A41 2.55027 0.00000 0.00000 -0.00103 -0.00103 2.54924 A42 2.08031 0.00001 0.00000 0.00067 0.00067 2.08098 A43 1.28919 0.00000 0.00000 0.00071 0.00071 1.28991 A44 0.91650 0.00000 0.00000 0.00039 0.00040 0.91690 A45 0.84572 0.00001 0.00000 0.00003 0.00003 0.84575 A46 0.95479 0.00001 0.00000 -0.00010 -0.00010 0.95469 A47 1.34992 0.00001 0.00000 -0.00005 -0.00005 1.34988 A48 0.88509 -0.00001 0.00000 0.00013 0.00013 0.88522 A49 0.86056 0.00000 0.00000 0.00012 0.00012 0.86067 A50 0.98252 0.00000 0.00000 0.00009 0.00009 0.98261 A51 1.88428 0.00003 0.00000 0.00007 0.00006 1.88434 A52 2.15857 0.00000 0.00000 0.00066 0.00066 2.15923 A53 1.42477 0.00000 0.00000 -0.00053 -0.00053 1.42424 A54 2.09372 0.00000 0.00000 0.00018 0.00018 2.09390 A55 2.09315 0.00000 0.00000 -0.00012 -0.00012 2.09303 A56 2.02914 0.00001 0.00000 -0.00011 -0.00011 2.02903 A57 1.57283 0.00000 0.00000 0.00004 0.00004 1.57287 A58 2.07206 0.00000 0.00000 0.00021 0.00021 2.07228 A59 2.06340 -0.00001 0.00000 -0.00015 -0.00015 2.06325 A60 2.10708 0.00001 0.00000 0.00009 0.00009 2.10717 A61 2.10013 0.00000 0.00000 0.00000 0.00000 2.10014 A62 1.57284 0.00000 0.00000 0.00004 0.00004 1.57287 A63 2.07205 0.00000 0.00000 0.00025 0.00025 2.07230 A64 2.06340 -0.00001 0.00000 -0.00016 -0.00016 2.06324 A65 2.10013 0.00000 0.00000 0.00000 0.00000 2.10014 A66 2.10708 0.00001 0.00000 0.00010 0.00010 2.10718 A67 2.15858 0.00000 0.00000 0.00071 0.00071 2.15929 A68 1.42474 0.00000 0.00000 -0.00039 -0.00039 1.42435 A69 2.09373 0.00000 0.00000 0.00018 0.00018 2.09391 A70 2.09315 -0.00001 0.00000 -0.00017 -0.00017 2.09298 A71 2.02913 0.00001 0.00000 -0.00007 -0.00007 2.02905 A72 2.75938 0.00000 0.00000 -0.00004 -0.00004 2.75934 A73 1.54975 0.00001 0.00000 0.00018 0.00018 1.54993 A74 2.57727 0.00000 0.00000 -0.00050 -0.00050 2.57678 A75 0.96996 0.00000 0.00000 -0.00037 -0.00037 0.96959 A76 1.79300 0.00000 0.00000 0.00016 0.00016 1.79316 A77 1.87538 -0.00001 0.00000 0.00010 0.00010 1.87548 A78 1.92129 0.00000 0.00000 0.00001 0.00001 1.92130 A79 1.98199 0.00002 0.00000 -0.00002 -0.00002 1.98197 A80 1.85791 0.00000 0.00000 -0.00025 -0.00025 1.85766 A81 1.90359 0.00000 0.00000 0.00024 0.00024 1.90382 A82 1.91899 0.00000 0.00000 -0.00008 -0.00008 1.91891 A83 1.54977 0.00001 0.00000 -0.00009 -0.00009 1.54968 A84 2.75936 -0.00001 0.00000 0.00008 0.00008 2.75944 A85 1.79304 0.00000 0.00000 -0.00028 -0.00028 1.79275 A86 0.96997 0.00000 0.00000 -0.00020 -0.00020 0.96977 A87 2.57724 0.00000 0.00000 -0.00003 -0.00003 2.57721 A88 1.98199 0.00002 0.00000 -0.00004 -0.00004 1.98195 A89 1.92129 0.00000 0.00000 0.00003 0.00003 1.92132 A90 1.87538 -0.00001 0.00000 0.00008 0.00008 1.87546 A91 1.91899 -0.00001 0.00000 -0.00007 -0.00007 1.91892 A92 1.90358 0.00000 0.00000 0.00022 0.00022 1.90381 A93 1.85790 0.00000 0.00000 -0.00023 -0.00023 1.85768 D1 0.44506 0.00000 0.00000 -0.00061 -0.00061 0.44445 D2 3.12621 0.00000 0.00000 -0.00029 -0.00029 3.12592 D3 -1.20147 0.00000 0.00000 -0.00091 -0.00091 -1.20237 D4 -1.63308 -0.00001 0.00000 -0.00067 -0.00067 -1.63375 D5 -0.79659 0.00000 0.00000 -0.00062 -0.00062 -0.79721 D6 -1.26633 -0.00001 0.00000 -0.00133 -0.00133 -1.26765 D7 -0.72467 -0.00002 0.00000 -0.00238 -0.00237 -0.72704 D8 -2.68658 0.00000 0.00000 -0.00044 -0.00044 -2.68701 D9 -0.00543 0.00000 0.00000 -0.00012 -0.00012 -0.00554 D10 1.95008 0.00000 0.00000 -0.00074 -0.00074 1.94934 D11 1.51846 -0.00001 0.00000 -0.00050 -0.00050 1.51797 D12 2.35496 0.00000 0.00000 -0.00045 -0.00045 2.35451 D13 1.88522 -0.00001 0.00000 -0.00115 -0.00115 1.88407 D14 2.42688 -0.00002 0.00000 -0.00220 -0.00220 2.42468 D15 0.00879 -0.00001 0.00000 0.00025 0.00025 0.00904 D16 -3.12492 -0.00001 0.00000 0.00039 0.00039 -3.12453 D17 0.00003 0.00000 0.00000 -0.00006 -0.00006 -0.00003 D18 -2.64734 -0.00001 0.00000 -0.00077 -0.00077 -2.64810 D19 1.41825 -0.00002 0.00000 -0.00145 -0.00145 1.41680 D20 1.86427 0.00000 0.00000 -0.00170 -0.00170 1.86257 D21 1.85592 0.00000 0.00000 -0.00178 -0.00178 1.85414 D22 2.37283 -0.00001 0.00000 -0.00155 -0.00155 2.37127 D23 2.76483 -0.00001 0.00000 -0.00152 -0.00152 2.76332 D24 2.64744 0.00001 0.00000 0.00053 0.00053 2.64798 D25 0.00008 0.00000 0.00000 -0.00017 -0.00017 -0.00010 D26 -2.21752 -0.00001 0.00000 -0.00086 -0.00086 -2.21838 D27 -1.77150 0.00001 0.00000 -0.00111 -0.00111 -1.77261 D28 -1.77985 0.00001 0.00000 -0.00119 -0.00119 -1.78104 D29 -1.26294 0.00000 0.00000 -0.00096 -0.00096 -1.26391 D30 -0.87094 0.00000 0.00000 -0.00093 -0.00093 -0.87186 D31 -1.86422 0.00000 0.00000 0.00140 0.00140 -1.86282 D32 1.77161 -0.00001 0.00000 0.00069 0.00069 1.77229 D33 -0.44600 -0.00002 0.00000 0.00001 0.00001 -0.44599 D34 0.00003 0.00000 0.00000 -0.00025 -0.00025 -0.00022 D35 -0.00833 0.00000 0.00000 -0.00032 -0.00032 -0.00865 D36 0.50858 -0.00001 0.00000 -0.00010 -0.00010 0.50848 D37 0.90059 -0.00001 0.00000 -0.00006 -0.00006 0.90053 D38 -1.41821 0.00002 0.00000 0.00129 0.00129 -1.41692 D39 2.21761 0.00001 0.00000 0.00058 0.00058 2.21819 D40 0.00001 0.00000 0.00000 -0.00010 -0.00010 -0.00009 D41 0.44603 0.00002 0.00000 -0.00036 -0.00036 0.44567 D42 0.43767 0.00002 0.00000 -0.00043 -0.00043 0.43725 D43 0.95458 0.00001 0.00000 -0.00021 -0.00021 0.95438 D44 1.34659 0.00001 0.00000 -0.00017 -0.00017 1.34642 D45 -1.85583 0.00000 0.00000 0.00122 0.00122 -1.85461 D46 1.77999 -0.00001 0.00000 0.00051 0.00051 1.78050 D47 -0.43761 -0.00002 0.00000 -0.00017 -0.00017 -0.43778 D48 0.00842 0.00000 0.00000 -0.00043 -0.00043 0.00799 D49 0.00006 0.00000 0.00000 -0.00050 -0.00050 -0.00044 D50 0.51697 -0.00001 0.00000 -0.00028 -0.00028 0.51670 D51 0.90898 -0.00001 0.00000 -0.00024 -0.00024 0.90874 D52 -2.37278 0.00001 0.00000 0.00135 0.00135 -2.37144 D53 1.26304 0.00000 0.00000 0.00064 0.00064 1.26368 D54 -0.95456 -0.00001 0.00000 -0.00004 -0.00004 -0.95461 D55 -0.50854 0.00001 0.00000 -0.00030 -0.00030 -0.50884 D56 -0.51689 0.00001 0.00000 -0.00037 -0.00037 -0.51726 D57 0.00002 0.00000 0.00000 -0.00015 -0.00015 -0.00013 D58 0.39202 0.00000 0.00000 -0.00011 -0.00011 0.39191 D59 -2.76478 0.00001 0.00000 0.00123 0.00123 -2.76355 D60 0.87104 0.00000 0.00000 0.00052 0.00052 0.87156 D61 -1.34656 -0.00001 0.00000 -0.00017 -0.00016 -1.34672 D62 -0.90053 0.00001 0.00000 -0.00042 -0.00042 -0.90096 D63 -0.90889 0.00001 0.00000 -0.00049 -0.00049 -0.90938 D64 -0.39198 0.00000 0.00000 -0.00027 -0.00027 -0.39225 D65 0.00003 0.00000 0.00000 -0.00023 -0.00023 -0.00021 D66 -1.87111 0.00000 0.00000 0.00017 0.00017 -1.87094 D67 0.31463 0.00000 0.00000 0.00028 0.00028 0.31492 D68 2.31137 -0.00001 0.00000 0.00024 0.00024 2.31161 D69 -1.78607 -0.00001 0.00000 0.00036 0.00036 -1.78572 D70 -0.00001 0.00000 0.00000 0.00020 0.00020 0.00018 D71 2.18573 0.00000 0.00000 0.00031 0.00031 2.18604 D72 2.71313 -0.00002 0.00000 0.00017 0.00017 2.71330 D73 -1.38431 -0.00001 0.00000 0.00028 0.00028 -1.38403 D74 1.59802 -0.00001 0.00000 -0.00002 -0.00002 1.59800 D75 -2.49942 0.00000 0.00000 0.00010 0.00010 -2.49933 D76 1.73785 -0.00001 0.00000 -0.00008 -0.00008 1.73778 D77 -2.35959 0.00000 0.00000 0.00004 0.00004 -2.35955 D78 0.53557 0.00002 0.00000 0.00274 0.00274 0.53831 D79 -2.00314 0.00001 0.00000 0.00102 0.00102 -2.00212 D80 2.53868 0.00001 0.00000 0.00198 0.00198 2.54066 D81 -0.00003 0.00000 0.00000 0.00026 0.00026 0.00024 D82 0.98530 0.00001 0.00000 0.00184 0.00184 0.98714 D83 -1.55341 0.00000 0.00000 0.00013 0.00013 -1.55328 D84 -0.10420 -0.00001 0.00000 0.00178 0.00178 -0.10242 D85 -2.64291 -0.00001 0.00000 0.00006 0.00006 -2.64285 D86 -2.01163 0.00001 0.00000 0.00016 0.00016 -2.01147 D87 -3.12624 0.00000 0.00000 0.00036 0.00036 -3.12588 D88 -0.44513 0.00000 0.00000 0.00077 0.00077 -0.44436 D89 1.63303 0.00001 0.00000 0.00087 0.00087 1.63390 D90 1.20142 0.00000 0.00000 0.00099 0.00099 1.20242 D91 0.79653 0.00000 0.00000 0.00077 0.00077 0.79730 D92 1.26632 0.00001 0.00000 0.00114 0.00114 1.26746 D93 0.72468 0.00002 0.00000 0.00219 0.00219 0.72687 D94 0.00538 0.00000 0.00000 0.00021 0.00021 0.00559 D95 2.68649 0.00000 0.00000 0.00063 0.00063 2.68711 D96 -1.51854 0.00001 0.00000 0.00072 0.00072 -1.51782 D97 -1.95014 0.00000 0.00000 0.00084 0.00084 -1.94930 D98 -2.35504 0.00000 0.00000 0.00062 0.00062 -2.35442 D99 -1.88525 0.00001 0.00000 0.00099 0.00099 -1.88425 D100 -2.42689 0.00002 0.00000 0.00204 0.00204 -2.42485 D101 -0.00878 0.00001 0.00000 -0.00029 -0.00029 -0.00906 D102 3.12492 0.00001 0.00000 -0.00040 -0.00040 3.12452 D103 -0.00001 0.00000 0.00000 0.00020 0.00020 0.00018 D104 -2.18575 -0.00001 0.00000 0.00007 0.00007 -2.18569 D105 1.87108 0.00000 0.00000 0.00025 0.00025 1.87133 D106 -0.31467 0.00000 0.00000 0.00012 0.00012 -0.31454 D107 -2.31143 0.00001 0.00000 0.00023 0.00023 -2.31120 D108 1.78601 0.00001 0.00000 0.00010 0.00010 1.78612 D109 -2.71312 0.00002 0.00000 -0.00018 -0.00018 -2.71330 D110 1.38433 0.00001 0.00000 -0.00031 -0.00031 1.38402 D111 -1.59801 0.00001 0.00000 0.00003 0.00003 -1.59798 D112 2.49943 0.00000 0.00000 -0.00009 -0.00009 2.49934 D113 -1.73784 0.00001 0.00000 -0.00001 -0.00001 -1.73784 D114 2.35961 0.00000 0.00000 -0.00013 -0.00013 2.35947 D115 -0.00003 0.00000 0.00000 0.00026 0.00026 0.00024 D116 -2.53876 -0.00001 0.00000 -0.00063 -0.00063 -2.53938 D117 2.00307 -0.00001 0.00000 -0.00031 -0.00031 2.00276 D118 -0.53566 -0.00002 0.00000 -0.00120 -0.00120 -0.53686 D119 1.55340 0.00000 0.00000 0.00009 0.00009 1.55349 D120 -0.98533 0.00000 0.00000 -0.00080 -0.00080 -0.98613 D121 2.64291 0.00001 0.00000 0.00015 0.00015 2.64307 D122 0.10418 0.00001 0.00000 -0.00074 -0.00074 0.10345 D123 2.01158 -0.00001 0.00000 0.00019 0.00019 2.01178 D124 -1.19995 -0.00001 0.00000 0.00031 0.00031 -1.19964 D125 1.77250 -0.00001 0.00000 -0.00010 -0.00010 1.77240 D126 -2.95405 0.00000 0.00000 0.00044 0.00044 -2.95362 D127 0.01839 0.00000 0.00000 0.00003 0.00003 0.01842 D128 0.58730 -0.00001 0.00000 0.00059 0.00059 0.58789 D129 -2.72344 -0.00002 0.00000 0.00019 0.00019 -2.72325 D130 1.54503 0.00000 0.00000 -0.00005 -0.00005 1.54498 D131 -2.72176 0.00000 0.00000 -0.00029 -0.00029 -2.72206 D132 -0.56172 0.00000 0.00000 -0.00041 -0.00041 -0.56212 D133 -1.21109 -0.00001 0.00000 0.00003 0.00003 -1.21106 D134 0.80530 -0.00001 0.00000 -0.00021 -0.00021 0.80509 D135 2.96535 -0.00001 0.00000 -0.00033 -0.00033 2.96503 D136 0.00001 0.00000 0.00000 -0.00010 -0.00010 -0.00010 D137 -0.81046 0.00001 0.00000 0.00061 0.00061 -0.80985 D138 2.16267 0.00001 0.00000 0.00024 0.00024 2.16291 D139 0.81047 -0.00001 0.00000 -0.00079 -0.00079 0.80969 D140 0.00001 0.00000 0.00000 -0.00007 -0.00007 -0.00006 D141 2.97314 0.00000 0.00000 -0.00045 -0.00045 2.97269 D142 -2.16267 -0.00001 0.00000 -0.00039 -0.00039 -2.16306 D143 -2.97313 0.00000 0.00000 0.00032 0.00032 -2.97281 D144 0.00000 0.00000 0.00000 -0.00005 -0.00005 -0.00006 D145 1.20000 0.00001 0.00000 -0.00056 -0.00056 1.19943 D146 2.95407 0.00000 0.00000 -0.00046 -0.00046 2.95361 D147 -0.58731 0.00001 0.00000 -0.00064 -0.00064 -0.58795 D148 -1.77243 0.00001 0.00000 -0.00018 -0.00018 -1.77261 D149 -0.01836 0.00000 0.00000 -0.00007 -0.00007 -0.01843 D150 2.72344 0.00002 0.00000 -0.00025 -0.00025 2.72319 D151 0.56171 0.00000 0.00000 0.00084 0.00084 0.56256 D152 2.72177 0.00000 0.00000 0.00074 0.00074 2.72251 D153 -1.54504 0.00000 0.00000 0.00053 0.00053 -1.54450 D154 -2.96537 0.00001 0.00000 0.00073 0.00073 -2.96465 D155 -0.80532 0.00001 0.00000 0.00062 0.00062 -0.80470 D156 1.21106 0.00001 0.00000 0.00041 0.00041 1.21148 D157 0.00001 0.00000 0.00000 -0.00014 -0.00014 -0.00012 D158 -0.32935 0.00000 0.00000 -0.00029 -0.00029 -0.32964 D159 0.82514 0.00000 0.00000 -0.00004 -0.00004 0.82509 D160 -1.33617 0.00000 0.00000 0.00000 0.00000 -1.33616 D161 2.91593 0.00000 0.00000 0.00019 0.00019 2.91612 D162 0.32939 0.00000 0.00000 -0.00010 -0.00010 0.32929 D163 0.00002 0.00000 0.00000 -0.00026 -0.00026 -0.00023 D164 1.15451 0.00001 0.00000 -0.00001 -0.00001 1.15450 D165 -1.00679 0.00000 0.00000 0.00004 0.00004 -1.00675 D166 -3.03788 0.00000 0.00000 0.00023 0.00023 -3.03766 D167 -0.82512 0.00000 0.00000 -0.00039 -0.00039 -0.82550 D168 -1.15448 -0.00001 0.00000 -0.00054 -0.00054 -1.15503 D169 0.00000 0.00000 0.00000 -0.00029 -0.00029 -0.00029 D170 -2.16130 -0.00001 0.00000 -0.00025 -0.00025 -2.16155 D171 2.09080 0.00000 0.00000 -0.00006 -0.00006 2.09074 D172 -2.91591 0.00000 0.00000 -0.00067 -0.00067 -2.91657 D173 3.03791 0.00000 0.00000 -0.00082 -0.00082 3.03709 D174 -2.09079 0.00000 0.00000 -0.00057 -0.00057 -2.09136 D175 2.03110 0.00000 0.00000 -0.00053 -0.00053 2.03057 D176 0.00001 0.00000 0.00000 -0.00034 -0.00034 -0.00033 D177 1.33618 0.00000 0.00000 -0.00045 -0.00045 1.33573 D178 1.00682 0.00000 0.00000 -0.00061 -0.00061 1.00621 D179 2.16130 0.00001 0.00000 -0.00036 -0.00036 2.16094 D180 0.00000 0.00000 0.00000 -0.00031 -0.00031 -0.00031 D181 -2.03109 0.00000 0.00000 -0.00013 -0.00013 -2.03121 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.003077 0.001800 NO RMS Displacement 0.000482 0.001200 YES Predicted change in Energy=-4.289911D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.466780 1.139413 -0.258817 2 6 0 0.270395 0.704569 -1.031718 3 1 0 -0.155504 1.349654 -1.804373 4 6 0 1.466420 -1.139847 -0.259899 5 6 0 0.270161 -0.703888 -1.032362 6 1 0 -0.156032 -1.348114 -1.805576 7 8 0 1.951256 -2.220024 0.036644 8 8 0 1.951950 2.219153 0.038769 9 8 0 2.158524 -0.000543 0.196372 10 6 0 -1.299060 1.357133 0.304925 11 6 0 -0.832160 0.698114 1.439943 12 6 0 -0.832179 -0.699115 1.439455 13 6 0 -1.299172 -1.357315 0.303997 14 1 0 -1.149881 2.444199 0.198828 15 1 0 -0.328298 1.253606 2.245512 16 1 0 -0.328285 -1.255182 2.244607 17 1 0 -1.150035 -2.444309 0.197110 18 6 0 -2.404217 0.761709 -0.498707 19 1 0 -3.375116 1.129869 -0.062878 20 1 0 -2.363827 1.144835 -1.552966 21 6 0 -2.404412 -0.761265 -0.499050 22 1 0 -2.364451 -1.143935 -1.553493 23 1 0 -3.375269 -1.129354 -0.063061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489229 0.000000 3 H 2.250501 1.092941 0.000000 4 C 2.279260 2.329817 3.348679 0.000000 5 C 2.329813 1.408457 2.234776 1.489226 0.000000 6 H 3.348697 2.234771 2.697768 2.250520 1.092944 7 O 3.407026 3.538352 4.535458 1.220568 2.503503 8 O 1.220568 2.503505 2.931649 3.407026 3.538348 9 O 1.408973 2.360174 3.343761 1.408974 2.360170 10 C 2.831092 2.162324 2.399358 3.768529 2.915235 11 C 2.892344 2.706432 3.377566 3.398681 3.048444 12 C 3.398460 3.048392 3.895865 2.892336 2.706484 13 C 3.768408 2.915311 3.616750 2.830859 2.162320 14 H 2.959531 2.560809 2.489906 4.461036 3.666442 15 H 3.083344 3.376406 4.054708 3.902143 3.864505 16 H 3.901727 3.864369 4.817600 3.083313 3.376476 17 H 4.460791 3.666479 4.403314 2.959107 2.560785 18 C 3.896771 2.727804 2.665924 4.319117 3.095974 19 H 4.845869 3.795956 3.667017 5.350784 4.194116 20 H 4.043316 2.721150 2.232005 4.643552 3.259861 21 C 4.319308 3.096287 3.349244 3.896646 2.727829 22 H 4.644157 3.260617 3.340714 4.043386 2.721469 23 H 5.350800 4.194333 4.420920 4.845699 3.796014 6 7 8 9 10 6 H 0.000000 7 O 2.931666 0.000000 8 O 4.535481 4.439177 0.000000 9 O 3.343787 2.234853 2.234851 0.000000 10 C 3.616502 4.840721 3.373868 3.716175 0.000000 11 C 3.895842 4.269915 3.468157 3.313425 1.393042 12 C 3.377662 3.468220 4.269612 3.313241 2.394429 13 C 2.399406 3.373577 4.840585 3.715922 2.714448 14 H 4.403068 5.603421 3.114100 4.113674 1.102372 15 H 4.817669 4.705483 3.316855 3.457767 2.172320 16 H 4.054909 3.316976 4.704912 3.457399 3.395432 17 H 2.490067 3.113528 5.603147 4.113218 3.805889 18 C 3.348670 5.305419 4.624847 4.677902 1.490545 19 H 4.420396 6.293006 5.438244 5.653867 2.120598 20 H 3.339605 5.698164 4.723739 4.982342 2.151873 21 C 2.665823 4.624585 5.305660 4.677895 2.521069 22 H 2.232117 4.723540 5.698857 4.982638 3.293040 23 H 3.667110 5.437956 6.293022 5.653706 3.260165 11 12 13 14 15 11 C 0.000000 12 C 1.397229 0.000000 13 C 2.394423 1.393045 0.000000 14 H 2.165670 3.394188 3.805897 0.000000 15 H 1.100632 2.171806 3.395436 2.506278 0.000000 16 H 2.171805 1.100631 2.172330 4.306466 2.508788 17 H 3.394186 2.165677 1.102371 4.888508 4.306481 18 C 2.496752 2.891675 2.521056 2.211489 3.475938 19 H 2.985214 3.474005 3.260403 2.597618 3.824536 20 H 3.391617 3.834146 3.292804 2.496155 4.310875 21 C 2.891619 2.496714 1.490542 3.512247 3.987804 22 H 3.834281 3.391675 2.151887 4.173788 4.932196 23 H 3.473624 2.984957 2.120584 4.217963 4.504669 16 17 18 19 20 16 H 0.000000 17 H 2.506301 0.000000 18 C 3.987871 3.512219 0.000000 19 H 4.505123 4.218214 1.126115 0.000000 20 H 4.932045 4.173489 1.122443 1.800915 0.000000 21 C 3.475904 2.211501 1.522975 2.170001 2.178441 22 H 4.310906 2.496074 2.178447 2.900614 2.288770 23 H 3.824301 2.597780 2.169989 2.259224 2.900822 21 22 23 21 C 0.000000 22 H 1.122444 0.000000 23 H 1.126117 1.800931 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.467069 -1.139583 -0.243239 2 6 0 -0.277380 -0.704259 -1.026141 3 1 0 0.141959 -1.348943 -1.802709 4 6 0 -1.466941 1.139678 -0.243268 5 6 0 -0.277289 0.704198 -1.026135 6 1 0 0.142212 1.348825 -1.802666 7 8 0 -1.949330 2.219668 0.057911 8 8 0 -1.949570 -2.219510 0.057985 9 8 0 -2.155007 0.000092 0.218377 10 6 0 1.303512 -1.357281 0.296729 11 6 0 0.846271 -0.698835 1.436003 12 6 0 0.846149 0.698394 1.436163 13 6 0 1.303349 1.357167 0.297058 14 1 0 1.153538 -2.444313 0.191408 15 1 0 0.349371 -1.254750 2.245595 16 1 0 0.349104 1.254037 2.245852 17 1 0 1.153198 2.444195 0.191953 18 6 0 2.401698 -0.761373 -0.516049 19 1 0 3.376324 -1.129635 -0.088708 20 1 0 2.352331 -1.144015 -1.570101 21 6 0 2.401740 0.761602 -0.515688 22 1 0 2.352726 1.144755 -1.569572 23 1 0 3.376254 1.129588 -0.087847 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577919 0.8580854 0.6509481 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6207937402 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.515047935112E-01 A.U. after 12 cycles Convg = 0.4216D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006881 -0.000012529 0.000006351 2 6 -0.000017303 0.000066422 0.000001779 3 1 -0.000003963 -0.000000883 0.000006328 4 6 0.000007642 0.000013346 0.000004286 5 6 -0.000015505 -0.000069336 0.000001939 6 1 -0.000002299 0.000001848 0.000008552 7 8 0.000000706 0.000003944 -0.000001752 8 8 0.000000791 -0.000004206 -0.000002266 9 8 -0.000005758 0.000000184 0.000003537 10 6 -0.000008656 0.000019595 -0.000039293 11 6 0.000013974 -0.000016435 0.000024591 12 6 0.000013584 0.000016740 0.000022957 13 6 -0.000009304 -0.000020089 -0.000037747 14 1 0.000002040 -0.000002588 -0.000001558 15 1 0.000000730 0.000000076 -0.000000329 16 1 0.000000049 -0.000000511 -0.000000341 17 1 0.000001892 0.000002612 -0.000001564 18 6 0.000004471 -0.000001474 -0.000007202 19 1 0.000000430 -0.000005165 0.000003016 20 1 0.000002666 -0.000004664 0.000006724 21 6 0.000003252 0.000004169 -0.000008470 22 1 0.000003136 0.000005903 0.000009332 23 1 0.000000542 0.000003042 0.000001129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069336 RMS 0.000015662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000031783 RMS 0.000003565 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.02146 0.00037 0.00144 0.00262 0.00339 Eigenvalues --- 0.00423 0.00569 0.00593 0.00731 0.00850 Eigenvalues --- 0.00890 0.00955 0.01012 0.01239 0.01269 Eigenvalues --- 0.01321 0.01527 0.01579 0.01670 0.01731 Eigenvalues --- 0.01821 0.02152 0.02228 0.02312 0.02387 Eigenvalues --- 0.03023 0.03097 0.04161 0.04398 0.04674 Eigenvalues --- 0.04806 0.05362 0.06464 0.06489 0.08593 Eigenvalues --- 0.08893 0.08988 0.13012 0.13140 0.18785 Eigenvalues --- 0.18955 0.22319 0.22354 0.25120 0.26315 Eigenvalues --- 0.26596 0.28247 0.28330 0.30695 0.32983 Eigenvalues --- 0.33255 0.33908 0.34120 0.34772 0.35676 Eigenvalues --- 0.36727 0.38143 0.41702 0.42339 0.51812 Eigenvalues --- 0.64767 1.17582 1.18221 Eigenvectors required to have negative eigenvalues: R6 R18 R8 R19 R9 1 -0.32962 -0.32938 -0.22601 -0.22591 -0.14075 R20 D147 D128 D151 D132 1 -0.14057 -0.13273 0.13242 0.12754 -0.12527 RFO step: Lambda0=1.299926278D-08 Lambda=-2.64881686D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007839 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81424 0.00000 0.00000 0.00001 0.00001 2.81424 R2 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R3 2.66257 0.00000 0.00000 -0.00002 -0.00002 2.66255 R4 2.06536 0.00000 0.00000 -0.00002 -0.00002 2.06534 R5 2.66160 0.00003 0.00000 0.00005 0.00005 2.66165 R6 4.08620 -0.00001 0.00000 0.00014 0.00014 4.08634 R7 5.11442 0.00000 0.00000 -0.00006 -0.00006 5.11435 R8 4.83923 0.00000 0.00000 0.00006 0.00006 4.83929 R9 5.15480 0.00000 0.00000 0.00006 0.00006 5.15487 R10 5.14223 0.00000 0.00000 0.00014 0.00014 5.14237 R11 4.53413 -0.00001 0.00000 -0.00009 -0.00009 4.53403 R12 5.03787 0.00000 0.00000 -0.00020 -0.00020 5.03767 R13 2.81423 0.00000 0.00000 0.00001 0.00001 2.81424 R14 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R15 2.66257 0.00000 0.00000 -0.00002 -0.00002 2.66255 R16 2.06536 0.00000 0.00000 -0.00003 -0.00003 2.06534 R17 5.11451 0.00000 0.00000 -0.00009 -0.00009 5.11442 R18 4.08619 -0.00001 0.00000 0.00017 0.00017 4.08636 R19 4.83918 0.00000 0.00000 0.00010 0.00010 4.83928 R20 5.15485 0.00000 0.00000 0.00005 0.00005 5.15490 R21 5.14283 0.00000 0.00000 -0.00021 -0.00021 5.14262 R22 4.53422 -0.00001 0.00000 -0.00015 -0.00015 4.53407 R23 5.03768 0.00000 0.00000 -0.00009 -0.00009 5.03758 R24 2.63247 0.00002 0.00000 0.00001 0.00001 2.63248 R25 2.08318 0.00000 0.00000 -0.00001 -0.00001 2.08317 R26 2.81672 0.00000 0.00000 -0.00003 -0.00003 2.81670 R27 2.64038 0.00000 0.00000 0.00003 0.00003 2.64041 R28 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R29 2.63247 0.00002 0.00000 0.00000 0.00000 2.63248 R30 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R31 2.08318 0.00000 0.00000 -0.00001 -0.00001 2.08317 R32 2.81672 0.00000 0.00000 -0.00002 -0.00002 2.81670 R33 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R34 2.12111 0.00000 0.00000 -0.00002 -0.00002 2.12109 R35 2.87801 0.00001 0.00000 -0.00002 -0.00002 2.87799 R36 2.12111 -0.00001 0.00000 -0.00003 -0.00003 2.12108 R37 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 A1 2.35205 0.00000 0.00000 -0.00002 -0.00002 2.35203 A2 1.90270 0.00000 0.00000 0.00002 0.00002 1.90272 A3 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 A4 2.10321 0.00000 0.00000 0.00006 0.00006 2.10327 A5 1.86749 0.00000 0.00000 -0.00002 -0.00002 1.86748 A6 1.74584 0.00000 0.00000 -0.00010 -0.00010 1.74575 A7 1.42427 0.00000 0.00000 -0.00008 -0.00008 1.42419 A8 1.56860 0.00000 0.00000 -0.00011 -0.00011 1.56850 A9 2.31879 0.00000 0.00000 -0.00011 -0.00011 2.31868 A10 2.54967 0.00000 0.00000 -0.00014 -0.00014 2.54952 A11 2.20166 0.00000 0.00000 0.00005 0.00005 2.20171 A12 2.08092 0.00000 0.00000 -0.00010 -0.00010 2.08082 A13 1.28974 0.00000 0.00000 -0.00007 -0.00007 1.28966 A14 0.91707 0.00000 0.00000 -0.00012 -0.00012 0.91695 A15 1.87753 0.00000 0.00000 0.00003 0.00003 1.87757 A16 1.56876 0.00000 0.00000 -0.00002 -0.00002 1.56875 A17 2.31782 0.00000 0.00000 0.00003 0.00003 2.31784 A18 1.59167 0.00000 0.00000 0.00007 0.00007 1.59174 A19 1.73305 0.00000 0.00000 0.00011 0.00011 1.73316 A20 0.88531 0.00000 0.00000 -0.00004 -0.00004 0.88527 A21 0.84575 0.00000 0.00000 0.00001 0.00001 0.84576 A22 0.95472 0.00000 0.00000 0.00000 0.00000 0.95472 A23 1.34996 0.00000 0.00000 -0.00002 -0.00002 1.34994 A24 0.86067 0.00000 0.00000 -0.00001 -0.00001 0.86066 A25 0.98271 0.00000 0.00000 -0.00004 -0.00004 0.98268 A26 2.35205 0.00000 0.00000 -0.00002 -0.00002 2.35203 A27 1.90269 0.00000 0.00000 0.00002 0.00002 1.90272 A28 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 A29 1.86750 0.00000 0.00000 -0.00002 -0.00002 1.86748 A30 2.20164 0.00000 0.00000 0.00006 0.00006 2.20171 A31 1.56868 0.00000 0.00000 0.00001 0.00001 1.56869 A32 1.87761 0.00000 0.00000 -0.00003 -0.00003 1.87758 A33 2.31790 0.00000 0.00000 -0.00004 -0.00004 2.31785 A34 1.59191 0.00000 0.00000 -0.00008 -0.00008 1.59182 A35 1.73346 0.00000 0.00000 -0.00014 -0.00014 1.73332 A36 2.10324 0.00000 0.00000 0.00004 0.00004 2.10329 A37 1.42423 0.00000 0.00000 -0.00004 -0.00004 1.42419 A38 1.74564 0.00000 0.00000 0.00003 0.00003 1.74568 A39 1.56829 0.00000 0.00000 0.00008 0.00008 1.56838 A40 2.31859 0.00000 0.00000 0.00002 0.00002 2.31861 A41 2.54924 0.00001 0.00000 0.00011 0.00011 2.54935 A42 2.08098 0.00000 0.00000 -0.00014 -0.00014 2.08084 A43 1.28991 0.00000 0.00000 -0.00017 -0.00017 1.28973 A44 0.91690 0.00000 0.00000 -0.00003 -0.00003 0.91687 A45 0.84575 0.00000 0.00000 0.00000 0.00000 0.84575 A46 0.95469 0.00000 0.00000 0.00001 0.00001 0.95470 A47 1.34988 0.00000 0.00000 0.00002 0.00002 1.34990 A48 0.88522 0.00000 0.00000 0.00001 0.00001 0.88523 A49 0.86067 0.00000 0.00000 -0.00001 -0.00001 0.86066 A50 0.98261 0.00000 0.00000 0.00002 0.00002 0.98263 A51 1.88434 0.00001 0.00000 -0.00001 -0.00001 1.88433 A52 2.15923 0.00000 0.00000 -0.00008 -0.00008 2.15915 A53 1.42424 0.00000 0.00000 -0.00001 -0.00001 1.42423 A54 2.09390 0.00000 0.00000 0.00001 0.00001 2.09392 A55 2.09303 0.00000 0.00000 0.00001 0.00001 2.09304 A56 2.02903 0.00001 0.00000 0.00004 0.00004 2.02907 A57 1.57287 0.00000 0.00000 0.00000 0.00000 1.57287 A58 2.07228 0.00000 0.00000 -0.00007 -0.00007 2.07221 A59 2.06325 0.00000 0.00000 0.00002 0.00002 2.06327 A60 2.10717 0.00000 0.00000 -0.00001 -0.00001 2.10716 A61 2.10014 0.00000 0.00000 -0.00001 -0.00001 2.10013 A62 1.57287 0.00000 0.00000 0.00000 0.00000 1.57287 A63 2.07230 0.00000 0.00000 -0.00008 -0.00008 2.07223 A64 2.06324 0.00000 0.00000 0.00003 0.00003 2.06326 A65 2.10014 0.00000 0.00000 -0.00001 -0.00001 2.10013 A66 2.10718 0.00000 0.00000 -0.00002 -0.00002 2.10716 A67 2.15929 0.00000 0.00000 -0.00011 -0.00011 2.15918 A68 1.42435 0.00000 0.00000 -0.00007 -0.00007 1.42428 A69 2.09391 0.00000 0.00000 0.00001 0.00001 2.09392 A70 2.09298 0.00000 0.00000 0.00004 0.00004 2.09301 A71 2.02905 0.00001 0.00000 0.00003 0.00003 2.02908 A72 2.75934 0.00000 0.00000 0.00007 0.00007 2.75941 A73 1.54993 0.00000 0.00000 -0.00007 -0.00007 1.54986 A74 2.57678 0.00000 0.00000 0.00014 0.00014 2.57691 A75 0.96959 0.00000 0.00000 0.00003 0.00003 0.96962 A76 1.79316 0.00000 0.00000 -0.00009 -0.00009 1.79307 A77 1.87548 0.00000 0.00000 0.00000 0.00000 1.87547 A78 1.92130 0.00000 0.00000 0.00000 0.00000 1.92129 A79 1.98197 0.00000 0.00000 0.00003 0.00003 1.98200 A80 1.85766 0.00000 0.00000 0.00004 0.00004 1.85770 A81 1.90382 0.00000 0.00000 -0.00004 -0.00004 1.90378 A82 1.91891 0.00000 0.00000 -0.00002 -0.00002 1.91889 A83 1.54968 0.00000 0.00000 0.00008 0.00008 1.54976 A84 2.75944 0.00000 0.00000 0.00000 0.00000 2.75944 A85 1.79275 0.00000 0.00000 0.00015 0.00015 1.79291 A86 0.96977 0.00000 0.00000 -0.00008 -0.00008 0.96969 A87 2.57721 0.00000 0.00000 -0.00013 -0.00013 2.57708 A88 1.98195 0.00000 0.00000 0.00004 0.00004 1.98199 A89 1.92132 0.00000 0.00000 -0.00002 -0.00002 1.92131 A90 1.87546 0.00000 0.00000 0.00000 0.00000 1.87546 A91 1.91892 0.00000 0.00000 -0.00002 -0.00002 1.91890 A92 1.90381 0.00000 0.00000 -0.00002 -0.00002 1.90378 A93 1.85768 0.00000 0.00000 0.00003 0.00003 1.85770 D1 0.44445 0.00000 0.00000 -0.00033 -0.00033 0.44412 D2 3.12592 0.00000 0.00000 -0.00014 -0.00014 3.12579 D3 -1.20237 0.00000 0.00000 -0.00015 -0.00015 -1.20252 D4 -1.63375 0.00000 0.00000 -0.00018 -0.00018 -1.63393 D5 -0.79721 0.00000 0.00000 -0.00016 -0.00016 -0.79737 D6 -1.26765 0.00000 0.00000 -0.00012 -0.00012 -1.26777 D7 -0.72704 0.00000 0.00000 -0.00019 -0.00019 -0.72724 D8 -2.68701 0.00000 0.00000 -0.00029 -0.00029 -2.68730 D9 -0.00554 0.00000 0.00000 -0.00010 -0.00010 -0.00564 D10 1.94934 0.00000 0.00000 -0.00011 -0.00011 1.94924 D11 1.51797 0.00000 0.00000 -0.00014 -0.00014 1.51783 D12 2.35451 0.00000 0.00000 -0.00012 -0.00012 2.35439 D13 1.88407 -0.00001 0.00000 -0.00008 -0.00008 1.88398 D14 2.42468 -0.00001 0.00000 -0.00015 -0.00015 2.42452 D15 0.00904 0.00000 0.00000 0.00015 0.00015 0.00920 D16 -3.12453 0.00000 0.00000 0.00018 0.00018 -3.12435 D17 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D18 -2.64810 0.00000 0.00000 -0.00018 -0.00018 -2.64828 D19 1.41680 0.00000 0.00000 -0.00003 -0.00003 1.41677 D20 1.86257 0.00000 0.00000 0.00002 0.00002 1.86259 D21 1.85414 0.00000 0.00000 0.00008 0.00008 1.85422 D22 2.37127 0.00000 0.00000 -0.00002 -0.00002 2.37125 D23 2.76332 0.00000 0.00000 0.00000 0.00000 2.76331 D24 2.64798 0.00000 0.00000 0.00021 0.00021 2.64819 D25 -0.00010 0.00000 0.00000 0.00003 0.00003 -0.00007 D26 -2.21838 0.00000 0.00000 0.00017 0.00017 -2.21821 D27 -1.77261 0.00000 0.00000 0.00023 0.00023 -1.77238 D28 -1.78104 0.00000 0.00000 0.00029 0.00029 -1.78075 D29 -1.26391 0.00000 0.00000 0.00019 0.00019 -1.26372 D30 -0.87186 0.00000 0.00000 0.00020 0.00020 -0.87166 D31 -1.86282 0.00000 0.00000 0.00011 0.00011 -1.86271 D32 1.77229 0.00000 0.00000 -0.00007 -0.00007 1.77222 D33 -0.44599 0.00000 0.00000 0.00007 0.00007 -0.44592 D34 -0.00022 0.00000 0.00000 0.00013 0.00013 -0.00010 D35 -0.00865 0.00000 0.00000 0.00019 0.00019 -0.00846 D36 0.50848 0.00000 0.00000 0.00008 0.00008 0.50857 D37 0.90053 0.00000 0.00000 0.00010 0.00010 0.90063 D38 -1.41692 0.00000 0.00000 0.00010 0.00010 -1.41683 D39 2.21819 0.00000 0.00000 -0.00009 -0.00009 2.21810 D40 -0.00009 0.00000 0.00000 0.00006 0.00006 -0.00004 D41 0.44567 0.00000 0.00000 0.00011 0.00011 0.44579 D42 0.43725 0.00000 0.00000 0.00018 0.00018 0.43742 D43 0.95438 0.00000 0.00000 0.00007 0.00007 0.95445 D44 1.34642 0.00000 0.00000 0.00009 0.00009 1.34651 D45 -1.85461 0.00000 0.00000 0.00017 0.00017 -1.85444 D46 1.78050 0.00000 0.00000 -0.00001 -0.00001 1.78049 D47 -0.43778 0.00000 0.00000 0.00013 0.00013 -0.43765 D48 0.00799 0.00000 0.00000 0.00018 0.00018 0.00817 D49 -0.00044 0.00000 0.00000 0.00025 0.00025 -0.00019 D50 0.51670 0.00000 0.00000 0.00014 0.00014 0.51684 D51 0.90874 0.00000 0.00000 0.00016 0.00016 0.90890 D52 -2.37144 0.00000 0.00000 0.00010 0.00010 -2.37133 D53 1.26368 0.00000 0.00000 -0.00008 -0.00008 1.26360 D54 -0.95461 0.00000 0.00000 0.00006 0.00006 -0.95455 D55 -0.50884 0.00000 0.00000 0.00012 0.00012 -0.50872 D56 -0.51726 0.00000 0.00000 0.00018 0.00018 -0.51709 D57 -0.00013 0.00000 0.00000 0.00007 0.00007 -0.00006 D58 0.39191 0.00000 0.00000 0.00009 0.00009 0.39200 D59 -2.76355 0.00000 0.00000 0.00013 0.00013 -2.76343 D60 0.87156 0.00000 0.00000 -0.00006 -0.00006 0.87150 D61 -1.34672 0.00000 0.00000 0.00008 0.00008 -1.34664 D62 -0.90096 0.00000 0.00000 0.00014 0.00014 -0.90082 D63 -0.90938 0.00000 0.00000 0.00020 0.00020 -0.90918 D64 -0.39225 0.00000 0.00000 0.00010 0.00010 -0.39215 D65 -0.00021 0.00000 0.00000 0.00011 0.00011 -0.00009 D66 -1.87094 0.00000 0.00000 -0.00010 -0.00010 -1.87104 D67 0.31492 0.00000 0.00000 -0.00013 -0.00013 0.31478 D68 2.31161 0.00000 0.00000 -0.00011 -0.00011 2.31150 D69 -1.78572 0.00000 0.00000 -0.00014 -0.00014 -1.78586 D70 0.00018 0.00000 0.00000 -0.00011 -0.00011 0.00007 D71 2.18604 0.00000 0.00000 -0.00014 -0.00014 2.18590 D72 2.71330 0.00000 0.00000 -0.00003 -0.00003 2.71327 D73 -1.38403 0.00000 0.00000 -0.00006 -0.00006 -1.38409 D74 1.59800 0.00000 0.00000 -0.00001 -0.00001 1.59799 D75 -2.49933 0.00000 0.00000 -0.00005 -0.00005 -2.49938 D76 1.73778 0.00000 0.00000 0.00001 0.00001 1.73778 D77 -2.35955 0.00000 0.00000 -0.00003 -0.00003 -2.35958 D78 0.53831 0.00000 0.00000 -0.00036 -0.00036 0.53794 D79 -2.00212 0.00001 0.00000 -0.00013 -0.00013 -2.00225 D80 2.54066 0.00000 0.00000 -0.00037 -0.00037 2.54029 D81 0.00024 0.00000 0.00000 -0.00013 -0.00013 0.00010 D82 0.98714 0.00000 0.00000 -0.00030 -0.00030 0.98684 D83 -1.55328 0.00000 0.00000 -0.00006 -0.00006 -1.55335 D84 -0.10242 0.00000 0.00000 -0.00031 -0.00031 -0.10273 D85 -2.64285 0.00000 0.00000 -0.00007 -0.00007 -2.64292 D86 -2.01147 0.00000 0.00000 -0.00004 -0.00004 -2.01151 D87 -3.12588 0.00000 0.00000 0.00012 0.00012 -3.12576 D88 -0.44436 0.00000 0.00000 0.00030 0.00030 -0.44406 D89 1.63390 0.00000 0.00000 0.00012 0.00012 1.63401 D90 1.20242 0.00000 0.00000 0.00015 0.00015 1.20256 D91 0.79730 0.00000 0.00000 0.00014 0.00014 0.79743 D92 1.26746 0.00000 0.00000 0.00025 0.00025 1.26772 D93 0.72687 0.00000 0.00000 0.00031 0.00031 0.72718 D94 0.00559 0.00000 0.00000 0.00009 0.00009 0.00568 D95 2.68711 0.00000 0.00000 0.00027 0.00027 2.68738 D96 -1.51782 0.00000 0.00000 0.00009 0.00009 -1.51773 D97 -1.94930 0.00000 0.00000 0.00012 0.00012 -1.94918 D98 -2.35442 0.00000 0.00000 0.00011 0.00011 -2.35431 D99 -1.88425 0.00001 0.00000 0.00022 0.00022 -1.88403 D100 -2.42485 0.00001 0.00000 0.00028 0.00028 -2.42457 D101 -0.00906 0.00000 0.00000 -0.00015 -0.00015 -0.00921 D102 3.12452 0.00000 0.00000 -0.00017 -0.00017 3.12434 D103 0.00018 0.00000 0.00000 -0.00011 -0.00011 0.00007 D104 -2.18569 0.00000 0.00000 -0.00007 -0.00007 -2.18576 D105 1.87133 0.00000 0.00000 -0.00013 -0.00013 1.87120 D106 -0.31454 0.00000 0.00000 -0.00009 -0.00009 -0.31464 D107 -2.31120 0.00000 0.00000 -0.00013 -0.00013 -2.31133 D108 1.78612 0.00000 0.00000 -0.00009 -0.00009 1.78603 D109 -2.71330 0.00000 0.00000 0.00002 0.00002 -2.71327 D110 1.38402 0.00000 0.00000 0.00006 0.00006 1.38408 D111 -1.59798 0.00000 0.00000 0.00000 0.00000 -1.59798 D112 2.49934 0.00000 0.00000 0.00004 0.00004 2.49938 D113 -1.73784 0.00000 0.00000 0.00003 0.00003 -1.73781 D114 2.35947 0.00000 0.00000 0.00007 0.00007 2.35954 D115 0.00024 0.00000 0.00000 -0.00013 -0.00013 0.00010 D116 -2.53938 0.00000 0.00000 -0.00039 -0.00039 -2.53977 D117 2.00276 -0.00001 0.00000 -0.00024 -0.00024 2.00252 D118 -0.53686 0.00000 0.00000 -0.00050 -0.00050 -0.53736 D119 1.55349 0.00000 0.00000 -0.00006 -0.00006 1.55343 D120 -0.98613 0.00000 0.00000 -0.00032 -0.00032 -0.98644 D121 2.64307 0.00000 0.00000 -0.00006 -0.00006 2.64301 D122 0.10345 0.00000 0.00000 -0.00032 -0.00032 0.10313 D123 2.01178 0.00000 0.00000 -0.00013 -0.00013 2.01165 D124 -1.19964 0.00000 0.00000 -0.00002 -0.00002 -1.19966 D125 1.77240 0.00000 0.00000 -0.00002 -0.00002 1.77238 D126 -2.95362 0.00000 0.00000 0.00004 0.00004 -2.95358 D127 0.01842 0.00000 0.00000 0.00004 0.00004 0.01846 D128 0.58789 0.00000 0.00000 -0.00013 -0.00013 0.58776 D129 -2.72325 0.00000 0.00000 -0.00013 -0.00013 -2.72339 D130 1.54498 0.00000 0.00000 -0.00003 -0.00003 1.54495 D131 -2.72206 0.00000 0.00000 0.00002 0.00002 -2.72204 D132 -0.56212 0.00000 0.00000 0.00001 0.00001 -0.56211 D133 -1.21106 0.00000 0.00000 -0.00019 -0.00019 -1.21125 D134 0.80509 0.00000 0.00000 -0.00015 -0.00015 0.80495 D135 2.96503 0.00000 0.00000 -0.00015 -0.00015 2.96488 D136 -0.00010 0.00000 0.00000 0.00006 0.00006 -0.00004 D137 -0.80985 0.00000 0.00000 -0.00005 -0.00005 -0.80989 D138 2.16291 0.00000 0.00000 -0.00004 -0.00004 2.16287 D139 0.80969 0.00000 0.00000 0.00015 0.00015 0.80983 D140 -0.00006 0.00000 0.00000 0.00004 0.00004 -0.00002 D141 2.97269 0.00000 0.00000 0.00005 0.00005 2.97274 D142 -2.16306 0.00000 0.00000 0.00014 0.00014 -2.16291 D143 -2.97281 0.00000 0.00000 0.00004 0.00004 -2.97277 D144 -0.00006 0.00000 0.00000 0.00005 0.00005 -0.00001 D145 1.19943 0.00000 0.00000 0.00013 0.00013 1.19956 D146 2.95361 0.00000 0.00000 -0.00004 -0.00004 2.95357 D147 -0.58795 0.00000 0.00000 0.00016 0.00016 -0.58779 D148 -1.77261 0.00000 0.00000 0.00012 0.00012 -1.77249 D149 -0.01843 0.00000 0.00000 -0.00005 -0.00005 -0.01848 D150 2.72319 0.00000 0.00000 0.00016 0.00016 2.72335 D151 0.56256 0.00000 0.00000 -0.00027 -0.00027 0.56229 D152 2.72251 0.00000 0.00000 -0.00028 -0.00028 2.72223 D153 -1.54450 0.00000 0.00000 -0.00026 -0.00026 -1.54476 D154 -2.96465 0.00000 0.00000 -0.00008 -0.00008 -2.96472 D155 -0.80470 0.00000 0.00000 -0.00009 -0.00009 -0.80479 D156 1.21148 0.00000 0.00000 -0.00007 -0.00007 1.21141 D157 -0.00012 0.00000 0.00000 0.00007 0.00007 -0.00005 D158 -0.32964 0.00000 0.00000 0.00012 0.00012 -0.32952 D159 0.82509 0.00000 0.00000 0.00015 0.00015 0.82525 D160 -1.33616 0.00000 0.00000 0.00016 0.00016 -1.33600 D161 2.91612 0.00000 0.00000 0.00016 0.00016 2.91628 D162 0.32929 0.00000 0.00000 0.00008 0.00008 0.32937 D163 -0.00023 0.00000 0.00000 0.00013 0.00013 -0.00010 D164 1.15450 0.00000 0.00000 0.00017 0.00017 1.15467 D165 -1.00675 0.00000 0.00000 0.00018 0.00018 -1.00658 D166 -3.03766 0.00000 0.00000 0.00017 0.00017 -3.03749 D167 -0.82550 0.00000 0.00000 0.00009 0.00009 -0.82542 D168 -1.15503 0.00000 0.00000 0.00014 0.00014 -1.15489 D169 -0.00029 0.00000 0.00000 0.00017 0.00017 -0.00012 D170 -2.16155 0.00000 0.00000 0.00018 0.00018 -2.16137 D171 2.09074 0.00000 0.00000 0.00017 0.00017 2.09091 D172 -2.91657 0.00000 0.00000 0.00010 0.00010 -2.91647 D173 3.03709 0.00000 0.00000 0.00016 0.00016 3.03725 D174 -2.09136 0.00000 0.00000 0.00019 0.00019 -2.09117 D175 2.03057 0.00000 0.00000 0.00020 0.00020 2.03077 D176 -0.00033 0.00000 0.00000 0.00019 0.00019 -0.00014 D177 1.33573 0.00000 0.00000 0.00009 0.00009 1.33582 D178 1.00621 0.00000 0.00000 0.00014 0.00014 1.00635 D179 2.16094 0.00000 0.00000 0.00017 0.00017 2.16112 D180 -0.00031 0.00000 0.00000 0.00018 0.00018 -0.00013 D181 -2.03121 0.00000 0.00000 0.00018 0.00018 -2.03104 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000426 0.001800 YES RMS Displacement 0.000078 0.001200 YES Predicted change in Energy=-6.744469D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4892 -DE/DX = 0.0 ! ! R2 R(1,8) 1.2206 -DE/DX = 0.0 ! ! R3 R(1,9) 1.409 -DE/DX = 0.0 ! ! R4 R(2,3) 1.0929 -DE/DX = 0.0 ! ! R5 R(2,5) 1.4085 -DE/DX = 0.0 ! ! R6 R(2,10) 2.1623 -DE/DX = 0.0 ! ! R7 R(2,11) 2.7064 -DE/DX = 0.0 ! ! R8 R(2,14) 2.5608 -DE/DX = 0.0 ! ! R9 R(2,18) 2.7278 -DE/DX = 0.0 ! ! R10 R(2,20) 2.7211 -DE/DX = 0.0 ! ! R11 R(3,10) 2.3994 -DE/DX = 0.0 ! ! R12 R(3,18) 2.6659 -DE/DX = 0.0 ! ! R13 R(4,5) 1.4892 -DE/DX = 0.0 ! ! R14 R(4,7) 1.2206 -DE/DX = 0.0 ! ! R15 R(4,9) 1.409 -DE/DX = 0.0 ! ! R16 R(5,6) 1.0929 -DE/DX = 0.0 ! ! R17 R(5,12) 2.7065 -DE/DX = 0.0 ! ! R18 R(5,13) 2.1623 -DE/DX = 0.0 ! ! R19 R(5,17) 2.5608 -DE/DX = 0.0 ! ! R20 R(5,21) 2.7278 -DE/DX = 0.0 ! ! R21 R(5,22) 2.7215 -DE/DX = 0.0 ! ! R22 R(6,13) 2.3994 -DE/DX = 0.0 ! ! R23 R(6,21) 2.6658 -DE/DX = 0.0 ! ! R24 R(10,11) 1.393 -DE/DX = 0.0 ! ! R25 R(10,14) 1.1024 -DE/DX = 0.0 ! ! R26 R(10,18) 1.4905 -DE/DX = 0.0 ! ! R27 R(11,12) 1.3972 -DE/DX = 0.0 ! ! R28 R(11,15) 1.1006 -DE/DX = 0.0 ! ! R29 R(12,13) 1.393 -DE/DX = 0.0 ! ! R30 R(12,16) 1.1006 -DE/DX = 0.0 ! ! R31 R(13,17) 1.1024 -DE/DX = 0.0 ! ! R32 R(13,21) 1.4905 -DE/DX = 0.0 ! ! R33 R(18,19) 1.1261 -DE/DX = 0.0 ! ! R34 R(18,20) 1.1224 -DE/DX = 0.0 ! ! R35 R(18,21) 1.523 -DE/DX = 0.0 ! ! R36 R(21,22) 1.1224 -DE/DX = 0.0 ! ! R37 R(21,23) 1.1261 -DE/DX = 0.0 ! ! A1 A(2,1,8) 134.7625 -DE/DX = 0.0 ! ! A2 A(2,1,9) 109.0165 -DE/DX = 0.0 ! ! A3 A(8,1,9) 116.2188 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.5051 -DE/DX = 0.0 ! ! A5 A(1,2,5) 106.9995 -DE/DX = 0.0 ! ! A6 A(1,2,10) 100.0295 -DE/DX = 0.0 ! ! A7 A(1,2,11) 81.6047 -DE/DX = 0.0 ! ! A8 A(1,2,14) 89.8744 -DE/DX = 0.0 ! ! A9 A(1,2,18) 132.8566 -DE/DX = 0.0 ! ! A10 A(1,2,20) 146.0852 -DE/DX = 0.0 ! ! A11 A(3,2,5) 126.1457 -DE/DX = 0.0 ! ! A12 A(3,2,11) 119.2278 -DE/DX = 0.0 ! ! A13 A(3,2,14) 73.8965 -DE/DX = 0.0 ! ! A14 A(3,2,20) 52.5443 -DE/DX = 0.0 ! ! A15 A(5,2,10) 107.5748 -DE/DX = 0.0 ! ! A16 A(5,2,11) 89.8834 -DE/DX = 0.0 ! ! A17 A(5,2,14) 132.8011 -DE/DX = 0.0 ! ! A18 A(5,2,18) 91.1961 -DE/DX = 0.0 ! ! A19 A(5,2,20) 99.2966 -DE/DX = 0.0 ! ! A20 A(10,2,20) 50.7245 -DE/DX = 0.0 ! ! A21 A(11,2,14) 48.458 -DE/DX = 0.0 ! ! A22 A(11,2,18) 54.7013 -DE/DX = 0.0 ! ! A23 A(11,2,20) 77.347 -DE/DX = 0.0 ! ! A24 A(14,2,18) 49.3127 -DE/DX = 0.0 ! ! A25 A(14,2,20) 56.3054 -DE/DX = 0.0 ! ! A26 A(5,4,7) 134.7626 -DE/DX = 0.0 ! ! A27 A(5,4,9) 109.0163 -DE/DX = 0.0 ! ! A28 A(7,4,9) 116.2189 -DE/DX = 0.0 ! ! A29 A(2,5,4) 107.0 -DE/DX = 0.0 ! ! A30 A(2,5,6) 126.1449 -DE/DX = 0.0 ! ! A31 A(2,5,12) 89.8789 -DE/DX = 0.0 ! ! A32 A(2,5,13) 107.5793 -DE/DX = 0.0 ! ! A33 A(2,5,17) 132.8058 -DE/DX = 0.0 ! ! A34 A(2,5,21) 91.2095 -DE/DX = 0.0 ! ! A35 A(2,5,22) 99.3197 -DE/DX = 0.0 ! ! A36 A(4,5,6) 120.5069 -DE/DX = 0.0 ! ! A37 A(4,5,12) 81.6025 -DE/DX = 0.0 ! ! A38 A(4,5,13) 100.0179 -DE/DX = 0.0 ! ! A39 A(4,5,17) 89.8565 -DE/DX = 0.0 ! ! A40 A(4,5,21) 132.8456 -DE/DX = 0.0 ! ! A41 A(4,5,22) 146.0606 -DE/DX = 0.0 ! ! A42 A(6,5,12) 119.2311 -DE/DX = 0.0 ! ! A43 A(6,5,17) 73.9062 -DE/DX = 0.0 ! ! A44 A(6,5,22) 52.5345 -DE/DX = 0.0 ! ! A45 A(12,5,17) 48.4578 -DE/DX = 0.0 ! ! A46 A(12,5,21) 54.6996 -DE/DX = 0.0 ! ! A47 A(12,5,22) 77.3423 -DE/DX = 0.0 ! ! A48 A(13,5,22) 50.7195 -DE/DX = 0.0 ! ! A49 A(17,5,21) 49.3129 -DE/DX = 0.0 ! ! A50 A(17,5,22) 56.2995 -DE/DX = 0.0 ! ! A51 A(1,9,4) 107.965 -DE/DX = 0.0 ! ! A52 A(3,10,11) 123.7148 -DE/DX = 0.0 ! ! A53 A(3,10,14) 81.6029 -DE/DX = 0.0 ! ! A54 A(11,10,14) 119.9717 -DE/DX = 0.0 ! ! A55 A(11,10,18) 119.9217 -DE/DX = 0.0 ! ! A56 A(14,10,18) 116.2549 -DE/DX = 0.0 ! ! A57 A(2,11,12) 90.1187 -DE/DX = 0.0 ! ! A58 A(2,11,15) 118.7327 -DE/DX = 0.0 ! ! A59 A(10,11,12) 118.2156 -DE/DX = 0.0 ! ! A60 A(10,11,15) 120.7318 -DE/DX = 0.0 ! ! A61 A(12,11,15) 120.329 -DE/DX = 0.0 ! ! A62 A(5,12,11) 90.119 -DE/DX = 0.0 ! ! A63 A(5,12,16) 118.7343 -DE/DX = 0.0 ! ! A64 A(11,12,13) 118.2149 -DE/DX = 0.0 ! ! A65 A(11,12,16) 120.3289 -DE/DX = 0.0 ! ! A66 A(13,12,16) 120.7326 -DE/DX = 0.0 ! ! A67 A(6,13,12) 123.7182 -DE/DX = 0.0 ! ! A68 A(6,13,17) 81.6093 -DE/DX = 0.0 ! ! A69 A(12,13,17) 119.9722 -DE/DX = 0.0 ! ! A70 A(12,13,21) 119.9188 -DE/DX = 0.0 ! ! A71 A(17,13,21) 116.2562 -DE/DX = 0.0 ! ! A72 A(2,18,19) 158.0985 -DE/DX = 0.0 ! ! A73 A(2,18,21) 88.8044 -DE/DX = 0.0 ! ! A74 A(3,18,19) 147.6383 -DE/DX = 0.0 ! ! A75 A(3,18,20) 55.5532 -DE/DX = 0.0 ! ! A76 A(3,18,21) 102.7407 -DE/DX = 0.0 ! ! A77 A(10,18,19) 107.4569 -DE/DX = 0.0 ! ! A78 A(10,18,20) 110.0824 -DE/DX = 0.0 ! ! A79 A(10,18,21) 113.5584 -DE/DX = 0.0 ! ! A80 A(19,18,20) 106.4359 -DE/DX = 0.0 ! ! A81 A(19,18,21) 109.0811 -DE/DX = 0.0 ! ! A82 A(20,18,21) 109.9455 -DE/DX = 0.0 ! ! A83 A(5,21,18) 88.7901 -DE/DX = 0.0 ! ! A84 A(5,21,23) 158.1044 -DE/DX = 0.0 ! ! A85 A(6,21,18) 102.7173 -DE/DX = 0.0 ! ! A86 A(6,21,22) 55.5639 -DE/DX = 0.0 ! ! A87 A(6,21,23) 147.6634 -DE/DX = 0.0 ! ! A88 A(13,21,18) 113.5576 -DE/DX = 0.0 ! ! A89 A(13,21,22) 110.0836 -DE/DX = 0.0 ! ! A90 A(13,21,23) 107.456 -DE/DX = 0.0 ! ! A91 A(18,21,22) 109.9458 -DE/DX = 0.0 ! ! A92 A(18,21,23) 109.0801 -DE/DX = 0.0 ! ! A93 A(22,21,23) 106.4371 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 25.4653 -DE/DX = 0.0 ! ! D2 D(8,1,2,5) 179.1023 -DE/DX = 0.0 ! ! D3 D(8,1,2,10) -68.891 -DE/DX = 0.0 ! ! D4 D(8,1,2,11) -93.6072 -DE/DX = 0.0 ! ! D5 D(8,1,2,14) -45.6766 -DE/DX = 0.0 ! ! D6 D(8,1,2,18) -72.6312 -DE/DX = 0.0 ! ! D7 D(8,1,2,20) -41.6565 -DE/DX = 0.0 ! ! D8 D(9,1,2,3) -153.9545 -DE/DX = 0.0 ! ! D9 D(9,1,2,5) -0.3175 -DE/DX = 0.0 ! ! D10 D(9,1,2,10) 111.6892 -DE/DX = 0.0 ! ! D11 D(9,1,2,11) 86.9731 -DE/DX = 0.0 ! ! D12 D(9,1,2,14) 134.9037 -DE/DX = 0.0 ! ! D13 D(9,1,2,18) 107.9491 -DE/DX = 0.0 ! ! D14 D(9,1,2,20) 138.9237 -DE/DX = 0.0 ! ! D15 D(2,1,9,4) 0.5182 -DE/DX = 0.0 ! ! D16 D(8,1,9,4) -179.0225 -DE/DX = 0.0 ! ! D17 D(1,2,5,4) -0.0018 -DE/DX = 0.0 ! ! D18 D(1,2,5,6) -151.7251 -DE/DX = 0.0 ! ! D19 D(1,2,5,12) 81.1766 -DE/DX = 0.0 ! ! D20 D(1,2,5,13) 106.7172 -DE/DX = 0.0 ! ! D21 D(1,2,5,17) 106.2344 -DE/DX = 0.0 ! ! D22 D(1,2,5,21) 135.864 -DE/DX = 0.0 ! ! D23 D(1,2,5,22) 158.3263 -DE/DX = 0.0 ! ! D24 D(3,2,5,4) 151.7178 -DE/DX = 0.0 ! ! D25 D(3,2,5,6) -0.0055 -DE/DX = 0.0 ! ! D26 D(3,2,5,12) -127.1038 -DE/DX = 0.0 ! ! D27 D(3,2,5,13) -101.5632 -DE/DX = 0.0 ! ! D28 D(3,2,5,17) -102.046 -DE/DX = 0.0 ! ! D29 D(3,2,5,21) -72.4164 -DE/DX = 0.0 ! ! D30 D(3,2,5,22) -49.9541 -DE/DX = 0.0 ! ! D31 D(10,2,5,4) -106.7318 -DE/DX = 0.0 ! ! D32 D(10,2,5,6) 101.5449 -DE/DX = 0.0 ! ! D33 D(10,2,5,12) -25.5534 -DE/DX = 0.0 ! ! D34 D(10,2,5,13) -0.0128 -DE/DX = 0.0 ! ! D35 D(10,2,5,17) -0.4956 -DE/DX = 0.0 ! ! D36 D(10,2,5,21) 29.134 -DE/DX = 0.0 ! ! D37 D(10,2,5,22) 51.5963 -DE/DX = 0.0 ! ! D38 D(11,2,5,4) -81.1838 -DE/DX = 0.0 ! ! D39 D(11,2,5,6) 127.0929 -DE/DX = 0.0 ! ! D40 D(11,2,5,12) -0.0054 -DE/DX = 0.0 ! ! D41 D(11,2,5,13) 25.5352 -DE/DX = 0.0 ! ! D42 D(11,2,5,17) 25.0523 -DE/DX = 0.0 ! ! D43 D(11,2,5,21) 54.6819 -DE/DX = 0.0 ! ! D44 D(11,2,5,22) 77.1443 -DE/DX = 0.0 ! ! D45 D(14,2,5,4) -106.2613 -DE/DX = 0.0 ! ! D46 D(14,2,5,6) 102.0154 -DE/DX = 0.0 ! ! D47 D(14,2,5,12) -25.0829 -DE/DX = 0.0 ! ! D48 D(14,2,5,13) 0.4577 -DE/DX = 0.0 ! ! D49 D(14,2,5,17) -0.0251 -DE/DX = 0.0 ! ! D50 D(14,2,5,21) 29.6045 -DE/DX = 0.0 ! ! D51 D(14,2,5,22) 52.0668 -DE/DX = 0.0 ! ! D52 D(18,2,5,4) -135.8732 -DE/DX = 0.0 ! ! D53 D(18,2,5,6) 72.4034 -DE/DX = 0.0 ! ! D54 D(18,2,5,12) -54.6949 -DE/DX = 0.0 ! ! D55 D(18,2,5,13) -29.1542 -DE/DX = 0.0 ! ! D56 D(18,2,5,17) -29.6371 -DE/DX = 0.0 ! ! D57 D(18,2,5,21) -0.0075 -DE/DX = 0.0 ! ! D58 D(18,2,5,22) 22.4548 -DE/DX = 0.0 ! ! D59 D(20,2,5,4) -158.34 -DE/DX = 0.0 ! ! D60 D(20,2,5,6) 49.9367 -DE/DX = 0.0 ! ! D61 D(20,2,5,12) -77.1616 -DE/DX = 0.0 ! ! D62 D(20,2,5,13) -51.621 -DE/DX = 0.0 ! ! D63 D(20,2,5,17) -52.1038 -DE/DX = 0.0 ! ! D64 D(20,2,5,21) -22.4743 -DE/DX = 0.0 ! ! D65 D(20,2,5,22) -0.0119 -DE/DX = 0.0 ! ! D66 D(1,2,11,12) -107.1969 -DE/DX = 0.0 ! ! D67 D(1,2,11,15) 18.0434 -DE/DX = 0.0 ! ! D68 D(3,2,11,12) 132.4456 -DE/DX = 0.0 ! ! D69 D(3,2,11,15) -102.3141 -DE/DX = 0.0 ! ! D70 D(5,2,11,12) 0.0105 -DE/DX = 0.0 ! ! D71 D(5,2,11,15) 125.2509 -DE/DX = 0.0 ! ! D72 D(14,2,11,12) 155.4604 -DE/DX = 0.0 ! ! D73 D(14,2,11,15) -79.2992 -DE/DX = 0.0 ! ! D74 D(18,2,11,12) 91.5586 -DE/DX = 0.0 ! ! D75 D(18,2,11,15) -143.201 -DE/DX = 0.0 ! ! D76 D(20,2,11,12) 99.5672 -DE/DX = 0.0 ! ! D77 D(20,2,11,15) -135.1924 -DE/DX = 0.0 ! ! D78 D(1,2,18,19) 30.8426 -DE/DX = 0.0 ! ! D79 D(1,2,18,21) -114.7129 -DE/DX = 0.0 ! ! D80 D(5,2,18,19) 145.5691 -DE/DX = 0.0 ! ! D81 D(5,2,18,21) 0.0135 -DE/DX = 0.0 ! ! D82 D(11,2,18,19) 56.5589 -DE/DX = 0.0 ! ! D83 D(11,2,18,21) -88.9966 -DE/DX = 0.0 ! ! D84 D(14,2,18,19) -5.8684 -DE/DX = 0.0 ! ! D85 D(14,2,18,21) -151.424 -DE/DX = 0.0 ! ! D86 D(2,3,10,18) -115.2487 -DE/DX = 0.0 ! ! D87 D(7,4,5,2) -179.0995 -DE/DX = 0.0 ! ! D88 D(7,4,5,6) -25.4598 -DE/DX = 0.0 ! ! D89 D(7,4,5,12) 93.6155 -DE/DX = 0.0 ! ! D90 D(7,4,5,13) 68.8933 -DE/DX = 0.0 ! ! D91 D(7,4,5,17) 45.6818 -DE/DX = 0.0 ! ! D92 D(7,4,5,21) 72.6202 -DE/DX = 0.0 ! ! D93 D(7,4,5,22) 41.6466 -DE/DX = 0.0 ! ! D94 D(9,4,5,2) 0.3205 -DE/DX = 0.0 ! ! D95 D(9,4,5,6) 153.9601 -DE/DX = 0.0 ! ! D96 D(9,4,5,12) -86.9646 -DE/DX = 0.0 ! ! D97 D(9,4,5,13) -111.6867 -DE/DX = 0.0 ! ! D98 D(9,4,5,17) -134.8982 -DE/DX = 0.0 ! ! D99 D(9,4,5,21) -107.9598 -DE/DX = 0.0 ! ! D100 D(9,4,5,22) -138.9334 -DE/DX = 0.0 ! ! D101 D(5,4,9,1) -0.5193 -DE/DX = 0.0 ! ! D102 D(7,4,9,1) 179.0216 -DE/DX = 0.0 ! ! D103 D(2,5,12,11) 0.0105 -DE/DX = 0.0 ! ! D104 D(2,5,12,16) -125.2305 -DE/DX = 0.0 ! ! D105 D(4,5,12,11) 107.2192 -DE/DX = 0.0 ! ! D106 D(4,5,12,16) -18.0219 -DE/DX = 0.0 ! ! D107 D(6,5,12,11) -132.4219 -DE/DX = 0.0 ! ! D108 D(6,5,12,16) 102.3371 -DE/DX = 0.0 ! ! D109 D(17,5,12,11) -155.4605 -DE/DX = 0.0 ! ! D110 D(17,5,12,16) 79.2984 -DE/DX = 0.0 ! ! D111 D(21,5,12,11) -91.5573 -DE/DX = 0.0 ! ! D112 D(21,5,12,16) 143.2017 -DE/DX = 0.0 ! ! D113 D(22,5,12,11) -99.5711 -DE/DX = 0.0 ! ! D114 D(22,5,12,16) 135.1879 -DE/DX = 0.0 ! ! D115 D(2,5,21,18) 0.0135 -DE/DX = 0.0 ! ! D116 D(2,5,21,23) -145.4959 -DE/DX = 0.0 ! ! D117 D(4,5,21,18) 114.7494 -DE/DX = 0.0 ! ! D118 D(4,5,21,23) -30.7599 -DE/DX = 0.0 ! ! D119 D(12,5,21,18) 89.0085 -DE/DX = 0.0 ! ! D120 D(12,5,21,23) -56.5008 -DE/DX = 0.0 ! ! D121 D(17,5,21,18) 151.4365 -DE/DX = 0.0 ! ! D122 D(17,5,21,23) 5.9272 -DE/DX = 0.0 ! ! D123 D(5,6,13,21) 115.2662 -DE/DX = 0.0 ! ! D124 D(3,10,11,12) -68.7343 -DE/DX = 0.0 ! ! D125 D(3,10,11,15) 101.5511 -DE/DX = 0.0 ! ! D126 D(14,10,11,12) -169.2298 -DE/DX = 0.0 ! ! D127 D(14,10,11,15) 1.0555 -DE/DX = 0.0 ! ! D128 D(18,10,11,12) 33.6838 -DE/DX = 0.0 ! ! D129 D(18,10,11,15) -156.0309 -DE/DX = 0.0 ! ! D130 D(11,10,18,19) 88.5209 -DE/DX = 0.0 ! ! D131 D(11,10,18,20) -155.9624 -DE/DX = 0.0 ! ! D132 D(11,10,18,21) -32.2073 -DE/DX = 0.0 ! ! D133 D(14,10,18,19) -69.3884 -DE/DX = 0.0 ! ! D134 D(14,10,18,20) 46.1284 -DE/DX = 0.0 ! ! D135 D(14,10,18,21) 169.8834 -DE/DX = 0.0 ! ! D136 D(2,11,12,5) -0.0055 -DE/DX = 0.0 ! ! D137 D(2,11,12,13) -46.4007 -DE/DX = 0.0 ! ! D138 D(2,11,12,16) 123.9254 -DE/DX = 0.0 ! ! D139 D(10,11,12,5) 46.3917 -DE/DX = 0.0 ! ! D140 D(10,11,12,13) -0.0035 -DE/DX = 0.0 ! ! D141 D(10,11,12,16) 170.3226 -DE/DX = 0.0 ! ! D142 D(15,11,12,5) -123.9342 -DE/DX = 0.0 ! ! D143 D(15,11,12,13) -170.3295 -DE/DX = 0.0 ! ! D144 D(15,11,12,16) -0.0034 -DE/DX = 0.0 ! ! D145 D(11,12,13,6) 68.7223 -DE/DX = 0.0 ! ! D146 D(11,12,13,17) 169.2296 -DE/DX = 0.0 ! ! D147 D(11,12,13,21) -33.6873 -DE/DX = 0.0 ! ! D148 D(16,12,13,6) -101.5631 -DE/DX = 0.0 ! ! D149 D(16,12,13,17) -1.0559 -DE/DX = 0.0 ! ! D150 D(16,12,13,21) 156.0273 -DE/DX = 0.0 ! ! D151 D(12,13,21,18) 32.2322 -DE/DX = 0.0 ! ! D152 D(12,13,21,22) 155.9882 -DE/DX = 0.0 ! ! D153 D(12,13,21,23) -88.4936 -DE/DX = 0.0 ! ! D154 D(17,13,21,18) -169.8618 -DE/DX = 0.0 ! ! D155 D(17,13,21,22) -46.1058 -DE/DX = 0.0 ! ! D156 D(17,13,21,23) 69.4124 -DE/DX = 0.0 ! ! D157 D(2,18,21,5) -0.007 -DE/DX = 0.0 ! ! D158 D(2,18,21,6) -18.8871 -DE/DX = 0.0 ! ! D159 D(2,18,21,13) 47.2744 -DE/DX = 0.0 ! ! D160 D(2,18,21,22) -76.5566 -DE/DX = 0.0 ! ! D161 D(2,18,21,23) 167.0814 -DE/DX = 0.0 ! ! D162 D(3,18,21,5) 18.8668 -DE/DX = 0.0 ! ! D163 D(3,18,21,6) -0.0134 -DE/DX = 0.0 ! ! D164 D(3,18,21,13) 66.1482 -DE/DX = 0.0 ! ! D165 D(3,18,21,22) -57.6828 -DE/DX = 0.0 ! ! D166 D(3,18,21,23) -174.0448 -DE/DX = 0.0 ! ! D167 D(10,18,21,5) -47.2979 -DE/DX = 0.0 ! ! D168 D(10,18,21,6) -66.1781 -DE/DX = 0.0 ! ! D169 D(10,18,21,13) -0.0166 -DE/DX = 0.0 ! ! D170 D(10,18,21,22) -123.8475 -DE/DX = 0.0 ! ! D171 D(10,18,21,23) 119.7904 -DE/DX = 0.0 ! ! D172 D(19,18,21,5) -167.1074 -DE/DX = 0.0 ! ! D173 D(19,18,21,6) 174.0125 -DE/DX = 0.0 ! ! D174 D(19,18,21,13) -119.826 -DE/DX = 0.0 ! ! D175 D(19,18,21,22) 116.343 -DE/DX = 0.0 ! ! D176 D(19,18,21,23) -0.019 -DE/DX = 0.0 ! ! D177 D(20,18,21,5) 76.5316 -DE/DX = 0.0 ! ! D178 D(20,18,21,6) 57.6515 -DE/DX = 0.0 ! ! D179 D(20,18,21,13) 123.813 -DE/DX = 0.0 ! ! D180 D(20,18,21,22) -0.018 -DE/DX = 0.0 ! ! D181 D(20,18,21,23) -116.38 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.466780 1.139413 -0.258817 2 6 0 0.270395 0.704569 -1.031718 3 1 0 -0.155504 1.349654 -1.804373 4 6 0 1.466420 -1.139847 -0.259899 5 6 0 0.270161 -0.703888 -1.032362 6 1 0 -0.156032 -1.348114 -1.805576 7 8 0 1.951256 -2.220024 0.036644 8 8 0 1.951950 2.219153 0.038769 9 8 0 2.158524 -0.000543 0.196372 10 6 0 -1.299060 1.357133 0.304925 11 6 0 -0.832160 0.698114 1.439943 12 6 0 -0.832179 -0.699115 1.439455 13 6 0 -1.299172 -1.357315 0.303997 14 1 0 -1.149881 2.444199 0.198828 15 1 0 -0.328298 1.253606 2.245512 16 1 0 -0.328285 -1.255182 2.244607 17 1 0 -1.150035 -2.444309 0.197110 18 6 0 -2.404217 0.761709 -0.498707 19 1 0 -3.375116 1.129869 -0.062878 20 1 0 -2.363827 1.144835 -1.552966 21 6 0 -2.404412 -0.761265 -0.499050 22 1 0 -2.364451 -1.143935 -1.553493 23 1 0 -3.375269 -1.129354 -0.063061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489229 0.000000 3 H 2.250501 1.092941 0.000000 4 C 2.279260 2.329817 3.348679 0.000000 5 C 2.329813 1.408457 2.234776 1.489226 0.000000 6 H 3.348697 2.234771 2.697768 2.250520 1.092944 7 O 3.407026 3.538352 4.535458 1.220568 2.503503 8 O 1.220568 2.503505 2.931649 3.407026 3.538348 9 O 1.408973 2.360174 3.343761 1.408974 2.360170 10 C 2.831092 2.162324 2.399358 3.768529 2.915235 11 C 2.892344 2.706432 3.377566 3.398681 3.048444 12 C 3.398460 3.048392 3.895865 2.892336 2.706484 13 C 3.768408 2.915311 3.616750 2.830859 2.162320 14 H 2.959531 2.560809 2.489906 4.461036 3.666442 15 H 3.083344 3.376406 4.054708 3.902143 3.864505 16 H 3.901727 3.864369 4.817600 3.083313 3.376476 17 H 4.460791 3.666479 4.403314 2.959107 2.560785 18 C 3.896771 2.727804 2.665924 4.319117 3.095974 19 H 4.845869 3.795956 3.667017 5.350784 4.194116 20 H 4.043316 2.721150 2.232005 4.643552 3.259861 21 C 4.319308 3.096287 3.349244 3.896646 2.727829 22 H 4.644157 3.260617 3.340714 4.043386 2.721469 23 H 5.350800 4.194333 4.420920 4.845699 3.796014 6 7 8 9 10 6 H 0.000000 7 O 2.931666 0.000000 8 O 4.535481 4.439177 0.000000 9 O 3.343787 2.234853 2.234851 0.000000 10 C 3.616502 4.840721 3.373868 3.716175 0.000000 11 C 3.895842 4.269915 3.468157 3.313425 1.393042 12 C 3.377662 3.468220 4.269612 3.313241 2.394429 13 C 2.399406 3.373577 4.840585 3.715922 2.714448 14 H 4.403068 5.603421 3.114100 4.113674 1.102372 15 H 4.817669 4.705483 3.316855 3.457767 2.172320 16 H 4.054909 3.316976 4.704912 3.457399 3.395432 17 H 2.490067 3.113528 5.603147 4.113218 3.805889 18 C 3.348670 5.305419 4.624847 4.677902 1.490545 19 H 4.420396 6.293006 5.438244 5.653867 2.120598 20 H 3.339605 5.698164 4.723739 4.982342 2.151873 21 C 2.665823 4.624585 5.305660 4.677895 2.521069 22 H 2.232117 4.723540 5.698857 4.982638 3.293040 23 H 3.667110 5.437956 6.293022 5.653706 3.260165 11 12 13 14 15 11 C 0.000000 12 C 1.397229 0.000000 13 C 2.394423 1.393045 0.000000 14 H 2.165670 3.394188 3.805897 0.000000 15 H 1.100632 2.171806 3.395436 2.506278 0.000000 16 H 2.171805 1.100631 2.172330 4.306466 2.508788 17 H 3.394186 2.165677 1.102371 4.888508 4.306481 18 C 2.496752 2.891675 2.521056 2.211489 3.475938 19 H 2.985214 3.474005 3.260403 2.597618 3.824536 20 H 3.391617 3.834146 3.292804 2.496155 4.310875 21 C 2.891619 2.496714 1.490542 3.512247 3.987804 22 H 3.834281 3.391675 2.151887 4.173788 4.932196 23 H 3.473624 2.984957 2.120584 4.217963 4.504669 16 17 18 19 20 16 H 0.000000 17 H 2.506301 0.000000 18 C 3.987871 3.512219 0.000000 19 H 4.505123 4.218214 1.126115 0.000000 20 H 4.932045 4.173489 1.122443 1.800915 0.000000 21 C 3.475904 2.211501 1.522975 2.170001 2.178441 22 H 4.310906 2.496074 2.178447 2.900614 2.288770 23 H 3.824301 2.597780 2.169989 2.259224 2.900822 21 22 23 21 C 0.000000 22 H 1.122444 0.000000 23 H 1.126117 1.800931 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.467069 -1.139583 -0.243239 2 6 0 -0.277380 -0.704259 -1.026141 3 1 0 0.141959 -1.348943 -1.802709 4 6 0 -1.466941 1.139678 -0.243268 5 6 0 -0.277289 0.704198 -1.026135 6 1 0 0.142212 1.348825 -1.802666 7 8 0 -1.949330 2.219668 0.057911 8 8 0 -1.949570 -2.219510 0.057985 9 8 0 -2.155007 0.000092 0.218377 10 6 0 1.303512 -1.357281 0.296729 11 6 0 0.846271 -0.698835 1.436003 12 6 0 0.846149 0.698394 1.436163 13 6 0 1.303349 1.357167 0.297058 14 1 0 1.153538 -2.444313 0.191408 15 1 0 0.349371 -1.254750 2.245595 16 1 0 0.349104 1.254037 2.245852 17 1 0 1.153198 2.444195 0.191953 18 6 0 2.401698 -0.761373 -0.516049 19 1 0 3.376324 -1.129635 -0.088708 20 1 0 2.352331 -1.144015 -1.570101 21 6 0 2.401740 0.761602 -0.515688 22 1 0 2.352726 1.144755 -1.569572 23 1 0 3.376254 1.129588 -0.087847 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577919 0.8580854 0.6509481 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55276 -1.45886 -1.44114 -1.36646 -1.22987 Alpha occ. eigenvalues -- -1.19320 -1.18302 -0.96999 -0.89294 -0.87034 Alpha occ. eigenvalues -- -0.83217 -0.81049 -0.68080 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60026 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55236 -0.54617 -0.54053 -0.52975 -0.52507 Alpha occ. eigenvalues -- -0.48002 -0.47291 -0.45832 -0.45296 -0.44566 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34506 Alpha virt. eigenvalues -- -0.03570 -0.02014 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09392 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13413 0.13823 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17501 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19772 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.678882 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.206894 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.826742 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.678880 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.206895 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826741 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 6.265266 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.265260 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.258680 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.083394 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.150349 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.150354 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.083409 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861284 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.847287 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.847284 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.861277 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140040 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.900623 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.909899 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.140038 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.909894 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.900625 Mulliken atomic charges: 1 1 C 0.321118 2 C -0.206894 3 H 0.173258 4 C 0.321120 5 C -0.206895 6 H 0.173259 7 O -0.265266 8 O -0.265260 9 O -0.258680 10 C -0.083394 11 C -0.150349 12 C -0.150354 13 C -0.083409 14 H 0.138716 15 H 0.152713 16 H 0.152716 17 H 0.138723 18 C -0.140040 19 H 0.099377 20 H 0.090101 21 C -0.140038 22 H 0.090106 23 H 0.099375 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.321118 2 C -0.033636 4 C 0.321120 5 C -0.033636 7 O -0.265266 8 O -0.265260 9 O -0.258680 10 C 0.055321 11 C 0.002364 12 C 0.002362 13 C 0.055315 18 C 0.049437 21 C 0.049443 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8571 Y= -0.0004 Z= -1.9278 Tot= 6.1663 N-N= 4.686207937402D+02 E-N=-8.394451065437D+02 KE=-4.711703442738D+01 1|1|UNPC-CHWS-272|FTS|RAM1|ZDO|C10H10O3|SJN09|15-Dec-2011|0||# opt=(ca lcfc,ts,modredundant) freq am1 geom=connectivity||Title Card Required| |0,1|C,1.4667804711,1.1394128385,-0.2588166804|C,0.2703949797,0.704568 6656,-1.0317180409|H,-0.155503912,1.34965353,-1.8043732982|C,1.4664195 111,-1.139847145,-0.2598992791|C,0.2701605336,-0.703887907,-1.03236228 16|H,-0.1560321458,-1.3481142129,-1.8055755672|O,1.9512557605,-2.22002 3902,0.0366444955|O,1.9519499144,2.2191529356,0.0387690085|O,2.1585244 867,-0.0005428599,0.1963719508|C,-1.2990601345,1.3571328196,0.30492526 03|C,-0.8321600114,0.6981139106,1.4399427856|C,-0.8321793104,-0.699114 9377,1.4394551711|C,-1.2991715681,-1.3573148599,0.3039971159|H,-1.1498 81286,2.4441987936,0.198827579|H,-0.3282982388,1.253605953,2.245512469 1|H,-0.3282853904,-1.2551816843,2.2446074671|H,-1.1500349767,-2.444308 9197,0.1971096948|C,-2.4042165531,0.7617092006,-0.4987073346|H,-3.3751 157449,1.1298694213,-0.0628775256|H,-2.363826574,1.1448351101,-1.55296 59546|C,-2.404411834,-0.7612654104,-0.4990502157|H,-2.3644508857,-1.14 39346264,-1.5534926024|H,-3.3752687412,-1.1293541531,-0.0630613274||Ve rsion=IA32W-G09RevB.01|State=1-A|HF=-0.0515048|RMSD=4.216e-009|RMSF=1. 566e-005|Dipole=-2.3107813,0.0007281,-0.7387354|PG=C01 [X(C10H10O3)]|| @ Until you make peace with who you are, you'll never be content with what you have. -- Doris Mortman Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 15 16:02:09 2011. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: \\icfs18.cc.ic.ac.uk\sjn09\Chem\3rd year comp lab\Module 3\Diels-Alder\maleic\endoTS_optim2_unfrozen.chk Charge = 0 Multiplicity = 1 C,0,1.4667804711,1.1394128385,-0.2588166804 C,0,0.2703949797,0.7045686656,-1.0317180409 H,0,-0.155503912,1.34965353,-1.8043732982 C,0,1.4664195111,-1.139847145,-0.2598992791 C,0,0.2701605336,-0.703887907,-1.0323622816 H,0,-0.1560321458,-1.3481142129,-1.8055755672 O,0,1.9512557605,-2.220023902,0.0366444955 O,0,1.9519499144,2.2191529356,0.0387690085 O,0,2.1585244867,-0.0005428599,0.1963719508 C,0,-1.2990601345,1.3571328196,0.3049252603 C,0,-0.8321600114,0.6981139106,1.4399427856 C,0,-0.8321793104,-0.6991149377,1.4394551711 C,0,-1.2991715681,-1.3573148599,0.3039971159 H,0,-1.149881286,2.4441987936,0.198827579 H,0,-0.3282982388,1.253605953,2.2455124691 H,0,-0.3282853904,-1.2551816843,2.2446074671 H,0,-1.1500349767,-2.4443089197,0.1971096948 C,0,-2.4042165531,0.7617092006,-0.4987073346 H,0,-3.3751157449,1.1298694213,-0.0628775256 H,0,-2.363826574,1.1448351101,-1.5529659546 C,0,-2.404411834,-0.7612654104,-0.4990502157 H,0,-2.3644508857,-1.1439346264,-1.5534926024 H,0,-3.3752687412,-1.1293541531,-0.0630613274 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4892 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.2206 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.409 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.0929 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.4085 calculate D2E/DX2 analytically ! ! R6 R(2,10) 2.1623 calculate D2E/DX2 analytically ! ! R7 R(2,11) 2.7064 calculate D2E/DX2 analytically ! ! R8 R(2,14) 2.5608 calculate D2E/DX2 analytically ! ! R9 R(2,18) 2.7278 calculate D2E/DX2 analytically ! ! R10 R(2,20) 2.7211 calculate D2E/DX2 analytically ! ! R11 R(3,10) 2.3994 calculate D2E/DX2 analytically ! ! R12 R(3,18) 2.6659 calculate D2E/DX2 analytically ! ! R13 R(4,5) 1.4892 calculate D2E/DX2 analytically ! ! R14 R(4,7) 1.2206 calculate D2E/DX2 analytically ! ! R15 R(4,9) 1.409 calculate D2E/DX2 analytically ! ! R16 R(5,6) 1.0929 calculate D2E/DX2 analytically ! ! R17 R(5,12) 2.7065 calculate D2E/DX2 analytically ! ! R18 R(5,13) 2.1623 calculate D2E/DX2 analytically ! ! R19 R(5,17) 2.5608 calculate D2E/DX2 analytically ! ! R20 R(5,21) 2.7278 calculate D2E/DX2 analytically ! ! R21 R(5,22) 2.7215 calculate D2E/DX2 analytically ! ! R22 R(6,13) 2.3994 calculate D2E/DX2 analytically ! ! R23 R(6,21) 2.6658 calculate D2E/DX2 analytically ! ! R24 R(10,11) 1.393 calculate D2E/DX2 analytically ! ! R25 R(10,14) 1.1024 calculate D2E/DX2 analytically ! ! R26 R(10,18) 1.4905 calculate D2E/DX2 analytically ! ! R27 R(11,12) 1.3972 calculate D2E/DX2 analytically ! ! R28 R(11,15) 1.1006 calculate D2E/DX2 analytically ! ! R29 R(12,13) 1.393 calculate D2E/DX2 analytically ! ! R30 R(12,16) 1.1006 calculate D2E/DX2 analytically ! ! R31 R(13,17) 1.1024 calculate D2E/DX2 analytically ! ! R32 R(13,21) 1.4905 calculate D2E/DX2 analytically ! ! R33 R(18,19) 1.1261 calculate D2E/DX2 analytically ! ! R34 R(18,20) 1.1224 calculate D2E/DX2 analytically ! ! R35 R(18,21) 1.523 calculate D2E/DX2 analytically ! ! R36 R(21,22) 1.1224 calculate D2E/DX2 analytically ! ! R37 R(21,23) 1.1261 calculate D2E/DX2 analytically ! ! A1 A(2,1,8) 134.7625 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 109.0165 calculate D2E/DX2 analytically ! ! A3 A(8,1,9) 116.2188 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.5051 calculate D2E/DX2 analytically ! ! A5 A(1,2,5) 106.9995 calculate D2E/DX2 analytically ! ! A6 A(1,2,10) 100.0295 calculate D2E/DX2 analytically ! ! A7 A(1,2,11) 81.6047 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 89.8744 calculate D2E/DX2 analytically ! ! A9 A(1,2,18) 132.8566 calculate D2E/DX2 analytically ! ! A10 A(1,2,20) 146.0852 calculate D2E/DX2 analytically ! ! A11 A(3,2,5) 126.1457 calculate D2E/DX2 analytically ! ! A12 A(3,2,11) 119.2278 calculate D2E/DX2 analytically ! ! A13 A(3,2,14) 73.8965 calculate D2E/DX2 analytically ! ! A14 A(3,2,20) 52.5443 calculate D2E/DX2 analytically ! ! A15 A(5,2,10) 107.5748 calculate D2E/DX2 analytically ! ! A16 A(5,2,11) 89.8834 calculate D2E/DX2 analytically ! ! A17 A(5,2,14) 132.8011 calculate D2E/DX2 analytically ! ! A18 A(5,2,18) 91.1961 calculate D2E/DX2 analytically ! ! A19 A(5,2,20) 99.2966 calculate D2E/DX2 analytically ! ! A20 A(10,2,20) 50.7245 calculate D2E/DX2 analytically ! ! A21 A(11,2,14) 48.458 calculate D2E/DX2 analytically ! ! A22 A(11,2,18) 54.7013 calculate D2E/DX2 analytically ! ! A23 A(11,2,20) 77.347 calculate D2E/DX2 analytically ! ! A24 A(14,2,18) 49.3127 calculate D2E/DX2 analytically ! ! A25 A(14,2,20) 56.3054 calculate D2E/DX2 analytically ! ! A26 A(5,4,7) 134.7626 calculate D2E/DX2 analytically ! ! A27 A(5,4,9) 109.0163 calculate D2E/DX2 analytically ! ! A28 A(7,4,9) 116.2189 calculate D2E/DX2 analytically ! ! A29 A(2,5,4) 107.0 calculate D2E/DX2 analytically ! ! A30 A(2,5,6) 126.1449 calculate D2E/DX2 analytically ! ! A31 A(2,5,12) 89.8789 calculate D2E/DX2 analytically ! ! A32 A(2,5,13) 107.5793 calculate D2E/DX2 analytically ! ! A33 A(2,5,17) 132.8058 calculate D2E/DX2 analytically ! ! A34 A(2,5,21) 91.2095 calculate D2E/DX2 analytically ! ! A35 A(2,5,22) 99.3197 calculate D2E/DX2 analytically ! ! A36 A(4,5,6) 120.5069 calculate D2E/DX2 analytically ! ! A37 A(4,5,12) 81.6025 calculate D2E/DX2 analytically ! ! A38 A(4,5,13) 100.0179 calculate D2E/DX2 analytically ! ! A39 A(4,5,17) 89.8565 calculate D2E/DX2 analytically ! ! A40 A(4,5,21) 132.8456 calculate D2E/DX2 analytically ! ! A41 A(4,5,22) 146.0606 calculate D2E/DX2 analytically ! ! A42 A(6,5,12) 119.2311 calculate D2E/DX2 analytically ! ! A43 A(6,5,17) 73.9062 calculate D2E/DX2 analytically ! ! A44 A(6,5,22) 52.5345 calculate D2E/DX2 analytically ! ! A45 A(12,5,17) 48.4578 calculate D2E/DX2 analytically ! ! A46 A(12,5,21) 54.6996 calculate D2E/DX2 analytically ! ! A47 A(12,5,22) 77.3423 calculate D2E/DX2 analytically ! ! A48 A(13,5,22) 50.7195 calculate D2E/DX2 analytically ! ! A49 A(17,5,21) 49.3129 calculate D2E/DX2 analytically ! ! A50 A(17,5,22) 56.2995 calculate D2E/DX2 analytically ! ! A51 A(1,9,4) 107.965 calculate D2E/DX2 analytically ! ! A52 A(3,10,11) 123.7148 calculate D2E/DX2 analytically ! ! A53 A(3,10,14) 81.6029 calculate D2E/DX2 analytically ! ! A54 A(11,10,14) 119.9717 calculate D2E/DX2 analytically ! ! A55 A(11,10,18) 119.9217 calculate D2E/DX2 analytically ! ! A56 A(14,10,18) 116.2549 calculate D2E/DX2 analytically ! ! A57 A(2,11,12) 90.1187 calculate D2E/DX2 analytically ! ! A58 A(2,11,15) 118.7327 calculate D2E/DX2 analytically ! ! A59 A(10,11,12) 118.2156 calculate D2E/DX2 analytically ! ! A60 A(10,11,15) 120.7318 calculate D2E/DX2 analytically ! ! A61 A(12,11,15) 120.329 calculate D2E/DX2 analytically ! ! A62 A(5,12,11) 90.119 calculate D2E/DX2 analytically ! ! A63 A(5,12,16) 118.7343 calculate D2E/DX2 analytically ! ! A64 A(11,12,13) 118.2149 calculate D2E/DX2 analytically ! ! A65 A(11,12,16) 120.3289 calculate D2E/DX2 analytically ! ! A66 A(13,12,16) 120.7326 calculate D2E/DX2 analytically ! ! A67 A(6,13,12) 123.7182 calculate D2E/DX2 analytically ! ! A68 A(6,13,17) 81.6093 calculate D2E/DX2 analytically ! ! A69 A(12,13,17) 119.9722 calculate D2E/DX2 analytically ! ! A70 A(12,13,21) 119.9188 calculate D2E/DX2 analytically ! ! A71 A(17,13,21) 116.2562 calculate D2E/DX2 analytically ! ! A72 A(2,18,19) 158.0985 calculate D2E/DX2 analytically ! ! A73 A(2,18,21) 88.8044 calculate D2E/DX2 analytically ! ! A74 A(3,18,19) 147.6383 calculate D2E/DX2 analytically ! ! A75 A(3,18,20) 55.5532 calculate D2E/DX2 analytically ! ! A76 A(3,18,21) 102.7407 calculate D2E/DX2 analytically ! ! A77 A(10,18,19) 107.4569 calculate D2E/DX2 analytically ! ! A78 A(10,18,20) 110.0824 calculate D2E/DX2 analytically ! ! A79 A(10,18,21) 113.5584 calculate D2E/DX2 analytically ! ! A80 A(19,18,20) 106.4359 calculate D2E/DX2 analytically ! ! A81 A(19,18,21) 109.0811 calculate D2E/DX2 analytically ! ! A82 A(20,18,21) 109.9455 calculate D2E/DX2 analytically ! ! A83 A(5,21,18) 88.7901 calculate D2E/DX2 analytically ! ! A84 A(5,21,23) 158.1044 calculate D2E/DX2 analytically ! ! A85 A(6,21,18) 102.7173 calculate D2E/DX2 analytically ! ! A86 A(6,21,22) 55.5639 calculate D2E/DX2 analytically ! ! A87 A(6,21,23) 147.6634 calculate D2E/DX2 analytically ! ! A88 A(13,21,18) 113.5576 calculate D2E/DX2 analytically ! ! A89 A(13,21,22) 110.0836 calculate D2E/DX2 analytically ! ! A90 A(13,21,23) 107.456 calculate D2E/DX2 analytically ! ! A91 A(18,21,22) 109.9458 calculate D2E/DX2 analytically ! ! A92 A(18,21,23) 109.0801 calculate D2E/DX2 analytically ! ! A93 A(22,21,23) 106.4371 calculate D2E/DX2 analytically ! ! D1 D(8,1,2,3) 25.4653 calculate D2E/DX2 analytically ! ! D2 D(8,1,2,5) 179.1023 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,10) -68.891 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,11) -93.6072 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,14) -45.6766 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,18) -72.6312 calculate D2E/DX2 analytically ! ! D7 D(8,1,2,20) -41.6565 calculate D2E/DX2 analytically ! ! D8 D(9,1,2,3) -153.9545 calculate D2E/DX2 analytically ! ! D9 D(9,1,2,5) -0.3175 calculate D2E/DX2 analytically ! ! D10 D(9,1,2,10) 111.6892 calculate D2E/DX2 analytically ! ! D11 D(9,1,2,11) 86.9731 calculate D2E/DX2 analytically ! ! D12 D(9,1,2,14) 134.9037 calculate D2E/DX2 analytically ! ! D13 D(9,1,2,18) 107.9491 calculate D2E/DX2 analytically ! ! D14 D(9,1,2,20) 138.9237 calculate D2E/DX2 analytically ! ! D15 D(2,1,9,4) 0.5182 calculate D2E/DX2 analytically ! ! D16 D(8,1,9,4) -179.0225 calculate D2E/DX2 analytically ! ! D17 D(1,2,5,4) -0.0018 calculate D2E/DX2 analytically ! ! D18 D(1,2,5,6) -151.7251 calculate D2E/DX2 analytically ! ! D19 D(1,2,5,12) 81.1766 calculate D2E/DX2 analytically ! ! D20 D(1,2,5,13) 106.7172 calculate D2E/DX2 analytically ! ! D21 D(1,2,5,17) 106.2344 calculate D2E/DX2 analytically ! ! D22 D(1,2,5,21) 135.864 calculate D2E/DX2 analytically ! ! D23 D(1,2,5,22) 158.3263 calculate D2E/DX2 analytically ! ! D24 D(3,2,5,4) 151.7178 calculate D2E/DX2 analytically ! ! D25 D(3,2,5,6) -0.0055 calculate D2E/DX2 analytically ! ! D26 D(3,2,5,12) -127.1038 calculate D2E/DX2 analytically ! ! D27 D(3,2,5,13) -101.5632 calculate D2E/DX2 analytically ! ! D28 D(3,2,5,17) -102.046 calculate D2E/DX2 analytically ! ! D29 D(3,2,5,21) -72.4164 calculate D2E/DX2 analytically ! ! D30 D(3,2,5,22) -49.9541 calculate D2E/DX2 analytically ! ! D31 D(10,2,5,4) -106.7318 calculate D2E/DX2 analytically ! ! D32 D(10,2,5,6) 101.5449 calculate D2E/DX2 analytically ! ! D33 D(10,2,5,12) -25.5534 calculate D2E/DX2 analytically ! ! D34 D(10,2,5,13) -0.0128 calculate D2E/DX2 analytically ! ! D35 D(10,2,5,17) -0.4956 calculate D2E/DX2 analytically ! ! D36 D(10,2,5,21) 29.134 calculate D2E/DX2 analytically ! ! D37 D(10,2,5,22) 51.5963 calculate D2E/DX2 analytically ! ! D38 D(11,2,5,4) -81.1838 calculate D2E/DX2 analytically ! ! D39 D(11,2,5,6) 127.0929 calculate D2E/DX2 analytically ! ! D40 D(11,2,5,12) -0.0054 calculate D2E/DX2 analytically ! ! D41 D(11,2,5,13) 25.5352 calculate D2E/DX2 analytically ! ! D42 D(11,2,5,17) 25.0523 calculate D2E/DX2 analytically ! ! D43 D(11,2,5,21) 54.6819 calculate D2E/DX2 analytically ! ! D44 D(11,2,5,22) 77.1443 calculate D2E/DX2 analytically ! ! D45 D(14,2,5,4) -106.2613 calculate D2E/DX2 analytically ! ! D46 D(14,2,5,6) 102.0154 calculate D2E/DX2 analytically ! ! D47 D(14,2,5,12) -25.0829 calculate D2E/DX2 analytically ! ! D48 D(14,2,5,13) 0.4577 calculate D2E/DX2 analytically ! ! D49 D(14,2,5,17) -0.0251 calculate D2E/DX2 analytically ! ! D50 D(14,2,5,21) 29.6045 calculate D2E/DX2 analytically ! ! D51 D(14,2,5,22) 52.0668 calculate D2E/DX2 analytically ! ! D52 D(18,2,5,4) -135.8732 calculate D2E/DX2 analytically ! ! D53 D(18,2,5,6) 72.4034 calculate D2E/DX2 analytically ! ! D54 D(18,2,5,12) -54.6949 calculate D2E/DX2 analytically ! ! D55 D(18,2,5,13) -29.1542 calculate D2E/DX2 analytically ! ! D56 D(18,2,5,17) -29.6371 calculate D2E/DX2 analytically ! ! D57 D(18,2,5,21) -0.0075 calculate D2E/DX2 analytically ! ! D58 D(18,2,5,22) 22.4548 calculate D2E/DX2 analytically ! ! D59 D(20,2,5,4) -158.34 calculate D2E/DX2 analytically ! ! D60 D(20,2,5,6) 49.9367 calculate D2E/DX2 analytically ! ! D61 D(20,2,5,12) -77.1616 calculate D2E/DX2 analytically ! ! D62 D(20,2,5,13) -51.621 calculate D2E/DX2 analytically ! ! D63 D(20,2,5,17) -52.1038 calculate D2E/DX2 analytically ! ! D64 D(20,2,5,21) -22.4743 calculate D2E/DX2 analytically ! ! D65 D(20,2,5,22) -0.0119 calculate D2E/DX2 analytically ! ! D66 D(1,2,11,12) -107.1969 calculate D2E/DX2 analytically ! ! D67 D(1,2,11,15) 18.0434 calculate D2E/DX2 analytically ! ! D68 D(3,2,11,12) 132.4456 calculate D2E/DX2 analytically ! ! D69 D(3,2,11,15) -102.3141 calculate D2E/DX2 analytically ! ! D70 D(5,2,11,12) 0.0105 calculate D2E/DX2 analytically ! ! D71 D(5,2,11,15) 125.2509 calculate D2E/DX2 analytically ! ! D72 D(14,2,11,12) 155.4604 calculate D2E/DX2 analytically ! ! D73 D(14,2,11,15) -79.2992 calculate D2E/DX2 analytically ! ! D74 D(18,2,11,12) 91.5586 calculate D2E/DX2 analytically ! ! D75 D(18,2,11,15) -143.201 calculate D2E/DX2 analytically ! ! D76 D(20,2,11,12) 99.5672 calculate D2E/DX2 analytically ! ! D77 D(20,2,11,15) -135.1924 calculate D2E/DX2 analytically ! ! D78 D(1,2,18,19) 30.8426 calculate D2E/DX2 analytically ! ! D79 D(1,2,18,21) -114.7129 calculate D2E/DX2 analytically ! ! D80 D(5,2,18,19) 145.5691 calculate D2E/DX2 analytically ! ! D81 D(5,2,18,21) 0.0135 calculate D2E/DX2 analytically ! ! D82 D(11,2,18,19) 56.5589 calculate D2E/DX2 analytically ! ! D83 D(11,2,18,21) -88.9966 calculate D2E/DX2 analytically ! ! D84 D(14,2,18,19) -5.8684 calculate D2E/DX2 analytically ! ! D85 D(14,2,18,21) -151.424 calculate D2E/DX2 analytically ! ! D86 D(2,3,10,18) -115.2487 calculate D2E/DX2 analytically ! ! D87 D(7,4,5,2) -179.0995 calculate D2E/DX2 analytically ! ! D88 D(7,4,5,6) -25.4598 calculate D2E/DX2 analytically ! ! D89 D(7,4,5,12) 93.6155 calculate D2E/DX2 analytically ! ! D90 D(7,4,5,13) 68.8933 calculate D2E/DX2 analytically ! ! D91 D(7,4,5,17) 45.6818 calculate D2E/DX2 analytically ! ! D92 D(7,4,5,21) 72.6202 calculate D2E/DX2 analytically ! ! D93 D(7,4,5,22) 41.6466 calculate D2E/DX2 analytically ! ! D94 D(9,4,5,2) 0.3205 calculate D2E/DX2 analytically ! ! D95 D(9,4,5,6) 153.9601 calculate D2E/DX2 analytically ! ! D96 D(9,4,5,12) -86.9646 calculate D2E/DX2 analytically ! ! D97 D(9,4,5,13) -111.6867 calculate D2E/DX2 analytically ! ! D98 D(9,4,5,17) -134.8982 calculate D2E/DX2 analytically ! ! D99 D(9,4,5,21) -107.9598 calculate D2E/DX2 analytically ! ! D100 D(9,4,5,22) -138.9334 calculate D2E/DX2 analytically ! ! D101 D(5,4,9,1) -0.5193 calculate D2E/DX2 analytically ! ! D102 D(7,4,9,1) 179.0216 calculate D2E/DX2 analytically ! ! D103 D(2,5,12,11) 0.0105 calculate D2E/DX2 analytically ! ! D104 D(2,5,12,16) -125.2305 calculate D2E/DX2 analytically ! ! D105 D(4,5,12,11) 107.2192 calculate D2E/DX2 analytically ! ! D106 D(4,5,12,16) -18.0219 calculate D2E/DX2 analytically ! ! D107 D(6,5,12,11) -132.4219 calculate D2E/DX2 analytically ! ! D108 D(6,5,12,16) 102.3371 calculate D2E/DX2 analytically ! ! D109 D(17,5,12,11) -155.4605 calculate D2E/DX2 analytically ! ! D110 D(17,5,12,16) 79.2984 calculate D2E/DX2 analytically ! ! D111 D(21,5,12,11) -91.5573 calculate D2E/DX2 analytically ! ! D112 D(21,5,12,16) 143.2017 calculate D2E/DX2 analytically ! ! D113 D(22,5,12,11) -99.5711 calculate D2E/DX2 analytically ! ! D114 D(22,5,12,16) 135.1879 calculate D2E/DX2 analytically ! ! D115 D(2,5,21,18) 0.0135 calculate D2E/DX2 analytically ! ! D116 D(2,5,21,23) -145.4959 calculate D2E/DX2 analytically ! ! D117 D(4,5,21,18) 114.7494 calculate D2E/DX2 analytically ! ! D118 D(4,5,21,23) -30.7599 calculate D2E/DX2 analytically ! ! D119 D(12,5,21,18) 89.0085 calculate D2E/DX2 analytically ! ! D120 D(12,5,21,23) -56.5008 calculate D2E/DX2 analytically ! ! D121 D(17,5,21,18) 151.4365 calculate D2E/DX2 analytically ! ! D122 D(17,5,21,23) 5.9272 calculate D2E/DX2 analytically ! ! D123 D(5,6,13,21) 115.2662 calculate D2E/DX2 analytically ! ! D124 D(3,10,11,12) -68.7343 calculate D2E/DX2 analytically ! ! D125 D(3,10,11,15) 101.5511 calculate D2E/DX2 analytically ! ! D126 D(14,10,11,12) -169.2298 calculate D2E/DX2 analytically ! ! D127 D(14,10,11,15) 1.0555 calculate D2E/DX2 analytically ! ! D128 D(18,10,11,12) 33.6838 calculate D2E/DX2 analytically ! ! D129 D(18,10,11,15) -156.0309 calculate D2E/DX2 analytically ! ! D130 D(11,10,18,19) 88.5209 calculate D2E/DX2 analytically ! ! D131 D(11,10,18,20) -155.9624 calculate D2E/DX2 analytically ! ! D132 D(11,10,18,21) -32.2073 calculate D2E/DX2 analytically ! ! D133 D(14,10,18,19) -69.3884 calculate D2E/DX2 analytically ! ! D134 D(14,10,18,20) 46.1284 calculate D2E/DX2 analytically ! ! D135 D(14,10,18,21) 169.8834 calculate D2E/DX2 analytically ! ! D136 D(2,11,12,5) -0.0055 calculate D2E/DX2 analytically ! ! D137 D(2,11,12,13) -46.4007 calculate D2E/DX2 analytically ! ! D138 D(2,11,12,16) 123.9254 calculate D2E/DX2 analytically ! ! D139 D(10,11,12,5) 46.3917 calculate D2E/DX2 analytically ! ! D140 D(10,11,12,13) -0.0035 calculate D2E/DX2 analytically ! ! D141 D(10,11,12,16) 170.3226 calculate D2E/DX2 analytically ! ! D142 D(15,11,12,5) -123.9342 calculate D2E/DX2 analytically ! ! D143 D(15,11,12,13) -170.3295 calculate D2E/DX2 analytically ! ! D144 D(15,11,12,16) -0.0034 calculate D2E/DX2 analytically ! ! D145 D(11,12,13,6) 68.7223 calculate D2E/DX2 analytically ! ! D146 D(11,12,13,17) 169.2296 calculate D2E/DX2 analytically ! ! D147 D(11,12,13,21) -33.6873 calculate D2E/DX2 analytically ! ! D148 D(16,12,13,6) -101.5631 calculate D2E/DX2 analytically ! ! D149 D(16,12,13,17) -1.0559 calculate D2E/DX2 analytically ! ! D150 D(16,12,13,21) 156.0273 calculate D2E/DX2 analytically ! ! D151 D(12,13,21,18) 32.2322 calculate D2E/DX2 analytically ! ! D152 D(12,13,21,22) 155.9882 calculate D2E/DX2 analytically ! ! D153 D(12,13,21,23) -88.4936 calculate D2E/DX2 analytically ! ! D154 D(17,13,21,18) -169.8618 calculate D2E/DX2 analytically ! ! D155 D(17,13,21,22) -46.1058 calculate D2E/DX2 analytically ! ! D156 D(17,13,21,23) 69.4124 calculate D2E/DX2 analytically ! ! D157 D(2,18,21,5) -0.007 calculate D2E/DX2 analytically ! ! D158 D(2,18,21,6) -18.8871 calculate D2E/DX2 analytically ! ! D159 D(2,18,21,13) 47.2744 calculate D2E/DX2 analytically ! ! D160 D(2,18,21,22) -76.5566 calculate D2E/DX2 analytically ! ! D161 D(2,18,21,23) 167.0814 calculate D2E/DX2 analytically ! ! D162 D(3,18,21,5) 18.8668 calculate D2E/DX2 analytically ! ! D163 D(3,18,21,6) -0.0134 calculate D2E/DX2 analytically ! ! D164 D(3,18,21,13) 66.1482 calculate D2E/DX2 analytically ! ! D165 D(3,18,21,22) -57.6828 calculate D2E/DX2 analytically ! ! D166 D(3,18,21,23) -174.0448 calculate D2E/DX2 analytically ! ! D167 D(10,18,21,5) -47.2979 calculate D2E/DX2 analytically ! ! D168 D(10,18,21,6) -66.1781 calculate D2E/DX2 analytically ! ! D169 D(10,18,21,13) -0.0166 calculate D2E/DX2 analytically ! ! D170 D(10,18,21,22) -123.8475 calculate D2E/DX2 analytically ! ! D171 D(10,18,21,23) 119.7904 calculate D2E/DX2 analytically ! ! D172 D(19,18,21,5) -167.1074 calculate D2E/DX2 analytically ! ! D173 D(19,18,21,6) 174.0125 calculate D2E/DX2 analytically ! ! D174 D(19,18,21,13) -119.826 calculate D2E/DX2 analytically ! ! D175 D(19,18,21,22) 116.343 calculate D2E/DX2 analytically ! ! D176 D(19,18,21,23) -0.019 calculate D2E/DX2 analytically ! ! D177 D(20,18,21,5) 76.5316 calculate D2E/DX2 analytically ! ! D178 D(20,18,21,6) 57.6515 calculate D2E/DX2 analytically ! ! D179 D(20,18,21,13) 123.813 calculate D2E/DX2 analytically ! ! D180 D(20,18,21,22) -0.018 calculate D2E/DX2 analytically ! ! D181 D(20,18,21,23) -116.38 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.466780 1.139413 -0.258817 2 6 0 0.270395 0.704569 -1.031718 3 1 0 -0.155504 1.349654 -1.804373 4 6 0 1.466420 -1.139847 -0.259899 5 6 0 0.270161 -0.703888 -1.032362 6 1 0 -0.156032 -1.348114 -1.805576 7 8 0 1.951256 -2.220024 0.036644 8 8 0 1.951950 2.219153 0.038769 9 8 0 2.158524 -0.000543 0.196372 10 6 0 -1.299060 1.357133 0.304925 11 6 0 -0.832160 0.698114 1.439943 12 6 0 -0.832179 -0.699115 1.439455 13 6 0 -1.299172 -1.357315 0.303997 14 1 0 -1.149881 2.444199 0.198828 15 1 0 -0.328298 1.253606 2.245512 16 1 0 -0.328285 -1.255182 2.244607 17 1 0 -1.150035 -2.444309 0.197110 18 6 0 -2.404217 0.761709 -0.498707 19 1 0 -3.375116 1.129869 -0.062878 20 1 0 -2.363827 1.144835 -1.552966 21 6 0 -2.404412 -0.761265 -0.499050 22 1 0 -2.364451 -1.143935 -1.553493 23 1 0 -3.375269 -1.129354 -0.063061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489229 0.000000 3 H 2.250501 1.092941 0.000000 4 C 2.279260 2.329817 3.348679 0.000000 5 C 2.329813 1.408457 2.234776 1.489226 0.000000 6 H 3.348697 2.234771 2.697768 2.250520 1.092944 7 O 3.407026 3.538352 4.535458 1.220568 2.503503 8 O 1.220568 2.503505 2.931649 3.407026 3.538348 9 O 1.408973 2.360174 3.343761 1.408974 2.360170 10 C 2.831092 2.162324 2.399358 3.768529 2.915235 11 C 2.892344 2.706432 3.377566 3.398681 3.048444 12 C 3.398460 3.048392 3.895865 2.892336 2.706484 13 C 3.768408 2.915311 3.616750 2.830859 2.162320 14 H 2.959531 2.560809 2.489906 4.461036 3.666442 15 H 3.083344 3.376406 4.054708 3.902143 3.864505 16 H 3.901727 3.864369 4.817600 3.083313 3.376476 17 H 4.460791 3.666479 4.403314 2.959107 2.560785 18 C 3.896771 2.727804 2.665924 4.319117 3.095974 19 H 4.845869 3.795956 3.667017 5.350784 4.194116 20 H 4.043316 2.721150 2.232005 4.643552 3.259861 21 C 4.319308 3.096287 3.349244 3.896646 2.727829 22 H 4.644157 3.260617 3.340714 4.043386 2.721469 23 H 5.350800 4.194333 4.420920 4.845699 3.796014 6 7 8 9 10 6 H 0.000000 7 O 2.931666 0.000000 8 O 4.535481 4.439177 0.000000 9 O 3.343787 2.234853 2.234851 0.000000 10 C 3.616502 4.840721 3.373868 3.716175 0.000000 11 C 3.895842 4.269915 3.468157 3.313425 1.393042 12 C 3.377662 3.468220 4.269612 3.313241 2.394429 13 C 2.399406 3.373577 4.840585 3.715922 2.714448 14 H 4.403068 5.603421 3.114100 4.113674 1.102372 15 H 4.817669 4.705483 3.316855 3.457767 2.172320 16 H 4.054909 3.316976 4.704912 3.457399 3.395432 17 H 2.490067 3.113528 5.603147 4.113218 3.805889 18 C 3.348670 5.305419 4.624847 4.677902 1.490545 19 H 4.420396 6.293006 5.438244 5.653867 2.120598 20 H 3.339605 5.698164 4.723739 4.982342 2.151873 21 C 2.665823 4.624585 5.305660 4.677895 2.521069 22 H 2.232117 4.723540 5.698857 4.982638 3.293040 23 H 3.667110 5.437956 6.293022 5.653706 3.260165 11 12 13 14 15 11 C 0.000000 12 C 1.397229 0.000000 13 C 2.394423 1.393045 0.000000 14 H 2.165670 3.394188 3.805897 0.000000 15 H 1.100632 2.171806 3.395436 2.506278 0.000000 16 H 2.171805 1.100631 2.172330 4.306466 2.508788 17 H 3.394186 2.165677 1.102371 4.888508 4.306481 18 C 2.496752 2.891675 2.521056 2.211489 3.475938 19 H 2.985214 3.474005 3.260403 2.597618 3.824536 20 H 3.391617 3.834146 3.292804 2.496155 4.310875 21 C 2.891619 2.496714 1.490542 3.512247 3.987804 22 H 3.834281 3.391675 2.151887 4.173788 4.932196 23 H 3.473624 2.984957 2.120584 4.217963 4.504669 16 17 18 19 20 16 H 0.000000 17 H 2.506301 0.000000 18 C 3.987871 3.512219 0.000000 19 H 4.505123 4.218214 1.126115 0.000000 20 H 4.932045 4.173489 1.122443 1.800915 0.000000 21 C 3.475904 2.211501 1.522975 2.170001 2.178441 22 H 4.310906 2.496074 2.178447 2.900614 2.288770 23 H 3.824301 2.597780 2.169989 2.259224 2.900822 21 22 23 21 C 0.000000 22 H 1.122444 0.000000 23 H 1.126117 1.800931 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.467069 -1.139583 -0.243239 2 6 0 -0.277380 -0.704259 -1.026141 3 1 0 0.141959 -1.348943 -1.802709 4 6 0 -1.466941 1.139678 -0.243268 5 6 0 -0.277289 0.704198 -1.026135 6 1 0 0.142212 1.348825 -1.802666 7 8 0 -1.949330 2.219668 0.057911 8 8 0 -1.949570 -2.219510 0.057985 9 8 0 -2.155007 0.000092 0.218377 10 6 0 1.303512 -1.357281 0.296729 11 6 0 0.846271 -0.698835 1.436003 12 6 0 0.846149 0.698394 1.436163 13 6 0 1.303349 1.357167 0.297058 14 1 0 1.153538 -2.444313 0.191408 15 1 0 0.349371 -1.254750 2.245595 16 1 0 0.349104 1.254037 2.245852 17 1 0 1.153198 2.444195 0.191953 18 6 0 2.401698 -0.761373 -0.516049 19 1 0 3.376324 -1.129635 -0.088708 20 1 0 2.352331 -1.144015 -1.570101 21 6 0 2.401740 0.761602 -0.515688 22 1 0 2.352726 1.144755 -1.569572 23 1 0 3.376254 1.129588 -0.087847 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577919 0.8580854 0.6509481 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6207937402 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the checkpoint file: \\icfs18.cc.ic.ac.uk\sjn09\Chem\3rd year comp lab\Module 3\Diels-Alder\maleic\endoTS_optim2_unfrozen.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.515047935108E-01 A.U. after 2 cycles Convg = 0.3278D-09 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=4.15D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=2.94D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.87D-03 Max=8.30D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.87D-03 Max=2.89D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.71D-04 Max=4.62D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.26D-05 Max=6.35D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.34D-05 Max=1.60D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.71D-06 Max=2.57D-05 LinEq1: Iter= 8 NonCon= 49 RMS=3.70D-07 Max=2.45D-06 LinEq1: Iter= 9 NonCon= 10 RMS=5.92D-08 Max=7.51D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.89D-09 Max=1.04D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.29D-09 Max=6.50D-09 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.94 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55276 -1.45886 -1.44114 -1.36646 -1.22987 Alpha occ. eigenvalues -- -1.19320 -1.18302 -0.96999 -0.89294 -0.87034 Alpha occ. eigenvalues -- -0.83217 -0.81049 -0.68080 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60026 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55236 -0.54617 -0.54053 -0.52975 -0.52507 Alpha occ. eigenvalues -- -0.48002 -0.47291 -0.45832 -0.45296 -0.44566 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34506 Alpha virt. eigenvalues -- -0.03570 -0.02014 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09392 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13413 0.13823 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17501 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19772 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.678882 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.206894 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.826742 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.678880 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.206895 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826741 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 6.265266 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.265260 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.258680 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.083394 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.150349 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.150354 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.083409 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861284 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.847287 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.847284 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.861277 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140040 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.900623 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.909899 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.140038 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.909894 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.900625 Mulliken atomic charges: 1 1 C 0.321118 2 C -0.206894 3 H 0.173258 4 C 0.321120 5 C -0.206895 6 H 0.173259 7 O -0.265266 8 O -0.265260 9 O -0.258680 10 C -0.083394 11 C -0.150349 12 C -0.150354 13 C -0.083409 14 H 0.138716 15 H 0.152713 16 H 0.152716 17 H 0.138723 18 C -0.140040 19 H 0.099377 20 H 0.090101 21 C -0.140038 22 H 0.090106 23 H 0.099375 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.321118 2 C -0.033636 4 C 0.321120 5 C -0.033636 7 O -0.265266 8 O -0.265260 9 O -0.258680 10 C 0.055321 11 C 0.002364 12 C 0.002362 13 C 0.055315 18 C 0.049437 21 C 0.049443 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 1.115005 2 C -0.150718 3 H 0.116780 4 C 1.115020 5 C -0.150745 6 H 0.116786 7 O -0.711030 8 O -0.711020 9 O -0.809783 10 C -0.066444 11 C -0.188990 12 C -0.188967 13 C -0.066469 14 H 0.098148 15 H 0.147452 16 H 0.147455 17 H 0.098156 18 C -0.041907 19 H 0.050498 20 H 0.036078 21 C -0.041887 22 H 0.036087 23 H 0.050491 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.115005 2 C -0.033939 3 H 0.000000 4 C 1.115020 5 C -0.033958 6 H 0.000000 7 O -0.711030 8 O -0.711020 9 O -0.809783 10 C 0.031705 11 C -0.041537 12 C -0.041512 13 C 0.031687 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 C 0.044670 19 H 0.000000 20 H 0.000000 21 C 0.044691 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8571 Y= -0.0004 Z= -1.9278 Tot= 6.1663 N-N= 4.686207937402D+02 E-N=-8.394451065433D+02 KE=-4.711703442767D+01 Exact polarizability: 98.590 -0.001 121.592 0.854 0.001 82.630 Approx polarizability: 66.327 0.000 116.024 0.822 0.001 72.227 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -806.5462 -1.2287 -1.0342 -0.6764 -0.0104 0.6581 Low frequencies --- 0.8826 62.4645 111.7389 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -806.5462 62.4645 111.7389 Red. masses -- 6.7023 4.3344 6.8004 Frc consts -- 2.5688 0.0100 0.0500 IR Inten -- 71.5199 1.5335 3.4374 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.01 0.02 -0.02 -0.08 0.11 0.00 0.01 2 6 0.23 -0.12 0.23 0.02 0.06 -0.03 -0.01 0.00 -0.17 3 1 -0.28 0.12 -0.26 0.09 0.10 -0.03 -0.04 -0.01 -0.17 4 6 0.02 0.00 -0.01 -0.02 -0.02 0.08 0.11 0.00 0.01 5 6 0.23 0.12 0.23 -0.02 0.06 0.03 -0.01 0.00 -0.17 6 1 -0.28 -0.12 -0.26 -0.09 0.10 0.03 -0.04 0.01 -0.17 7 8 -0.01 0.00 0.00 -0.03 -0.06 0.19 0.20 0.01 0.15 8 8 -0.01 0.00 0.00 0.03 -0.06 -0.19 0.21 -0.01 0.15 9 8 0.02 0.00 -0.03 0.00 -0.07 0.00 0.17 0.00 0.10 10 6 -0.24 0.07 -0.25 -0.09 0.03 0.12 -0.13 0.00 -0.05 11 6 -0.02 0.09 0.06 -0.06 0.16 0.06 -0.27 0.00 -0.11 12 6 -0.02 -0.09 0.06 0.06 0.16 -0.06 -0.27 0.00 -0.11 13 6 -0.24 -0.07 -0.25 0.09 0.03 -0.12 -0.13 0.00 -0.05 14 1 -0.06 0.02 -0.03 -0.18 0.04 0.19 -0.12 0.00 -0.07 15 1 0.22 -0.05 0.10 -0.11 0.27 0.09 -0.38 0.00 -0.17 16 1 0.22 0.05 0.10 0.11 0.27 -0.09 -0.38 0.00 -0.17 17 1 -0.06 -0.02 -0.03 0.18 0.04 -0.19 -0.12 0.00 -0.07 18 6 0.01 0.00 0.00 -0.01 -0.11 0.11 -0.04 0.00 0.07 19 1 -0.04 -0.02 0.08 -0.06 -0.07 0.25 -0.09 0.00 0.17 20 1 0.08 0.01 -0.01 0.07 -0.27 0.17 0.07 0.00 0.06 21 6 0.01 0.00 0.00 0.01 -0.11 -0.11 -0.04 0.00 0.07 22 1 0.08 -0.01 -0.01 -0.07 -0.27 -0.17 0.06 0.00 0.06 23 1 -0.04 0.02 0.08 0.06 -0.07 -0.25 -0.09 0.00 0.17 4 5 6 A A A Frequencies -- 113.6286 166.3973 188.0995 Red. masses -- 7.1822 15.5212 2.2266 Frc consts -- 0.0546 0.2532 0.0464 IR Inten -- 0.2329 0.9935 0.4159 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.08 -0.02 -0.07 0.00 -0.08 0.01 0.03 0.00 2 6 -0.02 -0.18 0.05 0.00 0.00 0.02 0.01 0.02 0.00 3 1 -0.02 -0.26 0.12 0.04 0.00 0.04 0.06 0.02 0.04 4 6 0.11 -0.08 0.02 -0.07 0.00 -0.08 -0.01 0.03 0.00 5 6 0.02 -0.18 -0.05 0.00 0.00 0.02 -0.01 0.02 0.00 6 1 0.02 -0.26 -0.12 0.04 0.00 0.04 -0.06 0.02 -0.04 7 8 0.32 -0.02 0.15 0.21 0.01 0.36 0.01 0.04 0.01 8 8 -0.32 -0.02 -0.15 0.21 -0.01 0.36 -0.01 0.04 -0.01 9 8 0.00 -0.01 0.00 -0.44 0.00 -0.64 0.00 0.03 0.00 10 6 0.11 0.07 0.06 0.02 0.00 0.01 0.09 -0.05 0.03 11 6 0.07 0.08 0.04 0.05 0.00 0.01 0.02 -0.08 0.00 12 6 -0.07 0.08 -0.04 0.05 0.00 0.01 -0.02 -0.08 0.00 13 6 -0.11 0.07 -0.06 0.02 0.00 0.00 -0.09 -0.05 -0.03 14 1 0.24 0.05 0.13 0.01 0.00 0.01 0.11 -0.05 -0.03 15 1 0.15 0.07 0.08 0.07 0.00 0.03 0.00 -0.09 -0.02 16 1 -0.15 0.07 -0.08 0.07 0.00 0.03 0.00 -0.09 0.02 17 1 -0.24 0.05 -0.13 0.01 0.00 0.01 -0.11 -0.05 0.03 18 6 0.02 0.14 -0.02 0.01 0.00 -0.02 0.13 0.01 0.12 19 1 0.07 0.16 -0.11 0.01 0.00 -0.04 0.11 0.24 0.37 20 1 -0.06 0.16 -0.02 -0.01 0.00 -0.02 0.38 -0.17 0.18 21 6 -0.02 0.14 0.02 0.01 0.00 -0.02 -0.13 0.01 -0.12 22 1 0.06 0.16 0.02 -0.01 0.00 -0.02 -0.38 -0.17 -0.18 23 1 -0.07 0.16 0.12 0.01 0.00 -0.04 -0.11 0.24 -0.37 7 8 9 A A A Frequencies -- 221.7835 241.4182 340.3295 Red. masses -- 4.0739 3.2186 3.0426 Frc consts -- 0.1181 0.1105 0.2076 IR Inten -- 4.6951 0.6170 0.4183 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.05 0.03 0.05 -0.02 0.04 0.00 0.06 2 6 -0.02 0.00 0.07 0.00 0.07 -0.01 0.09 0.00 0.14 3 1 -0.04 0.01 0.05 0.08 0.06 0.05 0.07 0.00 0.13 4 6 -0.05 0.00 0.05 -0.03 0.05 0.02 0.04 0.00 0.06 5 6 -0.02 0.00 0.07 0.00 0.07 0.01 0.09 0.00 0.14 6 1 -0.04 -0.01 0.05 -0.08 0.06 -0.05 0.07 0.00 0.13 7 8 -0.10 -0.02 0.05 -0.05 0.03 0.04 0.03 0.02 -0.04 8 8 -0.10 0.02 0.05 0.05 0.03 -0.04 0.03 -0.02 -0.04 9 8 -0.07 0.00 0.02 0.00 0.03 0.00 -0.03 0.00 -0.03 10 6 0.10 0.00 -0.09 0.16 -0.08 0.15 0.08 -0.03 0.07 11 6 -0.09 0.00 -0.17 0.12 -0.02 0.08 -0.15 0.00 -0.05 12 6 -0.09 0.00 -0.17 -0.12 -0.02 -0.08 -0.15 0.00 -0.05 13 6 0.10 0.00 -0.09 -0.16 -0.08 -0.15 0.08 0.03 0.07 14 1 0.14 0.00 -0.11 0.16 -0.08 0.20 0.21 -0.06 0.15 15 1 -0.24 0.00 -0.26 0.24 0.00 0.17 -0.31 0.00 -0.14 16 1 -0.24 0.00 -0.26 -0.23 0.00 -0.17 -0.31 0.00 -0.14 17 1 0.14 0.00 -0.11 -0.16 -0.08 -0.20 0.21 0.06 0.15 18 6 0.22 0.00 0.07 -0.02 -0.07 -0.06 -0.07 0.00 -0.11 19 1 0.15 -0.01 0.21 0.09 -0.13 -0.35 0.03 0.00 -0.33 20 1 0.36 0.00 0.06 -0.28 0.01 -0.08 -0.28 0.01 -0.11 21 6 0.22 0.00 0.07 0.02 -0.07 0.06 -0.07 0.00 -0.11 22 1 0.36 0.00 0.06 0.28 0.01 0.08 -0.28 -0.01 -0.11 23 1 0.15 0.01 0.22 -0.09 -0.13 0.35 0.03 0.00 -0.33 10 11 12 A A A Frequencies -- 392.2908 447.4640 492.3669 Red. masses -- 10.8484 7.7035 2.1134 Frc consts -- 0.9836 0.9088 0.3019 IR Inten -- 18.4967 0.2199 0.3115 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.01 0.11 0.13 0.08 0.29 0.00 -0.01 -0.02 2 6 -0.17 0.02 0.10 0.20 -0.02 0.32 0.00 0.01 -0.02 3 1 -0.20 -0.01 0.11 0.09 -0.18 0.37 -0.03 0.05 -0.07 4 6 -0.14 -0.01 0.11 -0.13 0.08 -0.29 0.00 -0.01 0.02 5 6 -0.17 -0.02 0.10 -0.20 -0.02 -0.32 0.00 0.01 0.02 6 1 -0.20 0.01 0.11 -0.09 -0.18 -0.37 0.03 0.05 0.07 7 8 0.32 0.28 -0.22 -0.03 -0.01 0.16 0.01 0.00 -0.02 8 8 0.32 -0.28 -0.22 0.03 -0.01 -0.16 -0.01 0.00 0.02 9 8 -0.25 0.00 0.15 0.00 0.07 0.00 0.00 -0.01 0.00 10 6 -0.03 0.01 -0.06 -0.06 0.00 -0.07 -0.09 0.03 -0.06 11 6 0.04 0.00 -0.03 0.03 -0.02 0.00 0.17 -0.01 0.08 12 6 0.04 0.00 -0.03 -0.03 -0.02 0.00 -0.17 -0.01 -0.08 13 6 -0.03 -0.01 -0.06 0.06 0.00 0.07 0.09 0.03 0.06 14 1 -0.10 0.02 -0.12 -0.02 -0.02 -0.02 -0.13 0.03 -0.06 15 1 0.07 0.00 -0.01 0.11 -0.06 0.02 0.53 -0.06 0.26 16 1 0.07 0.00 -0.01 -0.11 -0.06 -0.02 -0.53 -0.06 -0.26 17 1 -0.10 -0.02 -0.12 0.02 -0.02 0.02 0.13 0.03 0.06 18 6 0.05 0.00 0.05 0.00 -0.04 -0.03 -0.01 -0.01 0.01 19 1 -0.01 0.00 0.18 -0.02 -0.08 -0.01 -0.09 -0.01 0.19 20 1 0.17 -0.01 0.05 0.03 -0.01 -0.04 0.14 -0.04 0.02 21 6 0.05 0.00 0.05 0.00 -0.04 0.03 0.01 -0.01 -0.01 22 1 0.17 0.01 0.05 -0.03 -0.01 0.04 -0.14 -0.04 -0.02 23 1 -0.01 0.00 0.18 0.02 -0.08 0.01 0.09 -0.01 -0.19 13 14 15 A A A Frequencies -- 549.6463 583.2099 600.5922 Red. masses -- 6.4141 5.5389 5.4334 Frc consts -- 1.1417 1.1100 1.1547 IR Inten -- 11.8694 0.8267 0.7987 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.13 -0.04 -0.09 0.04 0.00 -0.07 0.00 -0.08 2 6 0.19 0.13 -0.01 -0.06 -0.05 -0.02 -0.04 -0.01 -0.05 3 1 0.32 0.33 -0.11 -0.12 -0.09 -0.01 -0.06 0.00 -0.06 4 6 -0.23 -0.13 0.04 0.09 0.04 0.00 -0.07 0.00 -0.08 5 6 -0.19 0.13 0.01 0.06 -0.05 0.02 -0.04 0.01 -0.05 6 1 -0.32 0.33 0.11 0.12 -0.09 0.01 -0.06 0.00 -0.06 7 8 0.19 0.09 -0.09 -0.05 -0.03 0.02 0.02 0.01 0.02 8 8 -0.19 0.09 0.09 0.05 -0.03 -0.02 0.02 -0.01 0.02 9 8 0.00 -0.20 0.00 0.00 0.06 0.00 0.01 0.00 0.06 10 6 0.04 0.02 -0.04 0.09 0.06 -0.12 0.05 0.31 0.02 11 6 0.01 0.06 -0.06 0.10 0.18 -0.17 -0.11 0.02 0.19 12 6 -0.01 0.06 0.06 -0.10 0.18 0.17 -0.11 -0.02 0.19 13 6 -0.04 0.02 0.04 -0.09 0.06 0.12 0.05 -0.31 0.02 14 1 -0.03 0.02 0.02 -0.06 0.06 0.06 0.07 0.30 0.00 15 1 -0.05 0.02 -0.12 0.09 0.04 -0.26 -0.15 -0.19 0.01 16 1 0.05 0.02 0.12 -0.09 0.04 0.26 -0.15 0.19 0.01 17 1 0.03 0.02 -0.02 0.06 0.06 -0.06 0.07 -0.30 0.00 18 6 0.06 -0.09 -0.06 0.18 -0.20 -0.12 0.15 0.03 -0.11 19 1 0.08 -0.10 -0.12 0.19 -0.14 -0.08 0.16 -0.13 -0.28 20 1 0.05 -0.05 -0.07 0.28 -0.17 -0.12 -0.11 -0.03 -0.08 21 6 -0.06 -0.09 0.06 -0.18 -0.20 0.12 0.15 -0.03 -0.11 22 1 -0.05 -0.05 0.07 -0.28 -0.17 0.12 -0.11 0.03 -0.08 23 1 -0.08 -0.10 0.12 -0.19 -0.14 0.09 0.16 0.13 -0.28 16 17 18 A A A Frequencies -- 677.8638 698.3324 732.2794 Red. masses -- 7.2707 12.1331 5.8996 Frc consts -- 1.9684 3.4862 1.8639 IR Inten -- 6.6335 1.3950 5.9330 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 0.04 0.36 0.06 -0.39 0.06 0.09 -0.05 0.31 2 6 -0.05 0.03 -0.11 -0.11 -0.03 0.04 -0.22 0.17 -0.11 3 1 -0.31 -0.09 -0.15 0.01 0.25 -0.13 -0.41 0.19 -0.20 4 6 0.26 -0.04 0.36 0.06 0.39 0.06 -0.09 -0.05 -0.31 5 6 -0.05 -0.03 -0.11 -0.11 0.03 0.04 0.22 0.17 0.11 6 1 -0.31 0.09 -0.15 0.01 -0.25 -0.13 0.41 0.19 0.20 7 8 -0.05 -0.06 -0.09 -0.13 0.37 0.06 0.09 -0.10 0.03 8 8 -0.05 0.06 -0.09 -0.13 -0.37 0.06 -0.09 -0.10 -0.03 9 8 -0.13 0.00 -0.18 0.33 0.00 -0.26 0.00 -0.02 0.00 10 6 -0.03 0.11 -0.02 0.00 0.02 0.00 0.03 0.01 0.02 11 6 -0.01 -0.01 0.05 0.00 0.00 0.01 0.01 0.00 0.01 12 6 -0.01 0.01 0.05 0.00 0.00 0.01 -0.01 0.00 -0.01 13 6 -0.03 -0.11 -0.02 0.00 -0.02 0.00 -0.03 0.01 -0.02 14 1 -0.21 0.15 -0.18 0.00 0.02 -0.02 -0.15 0.05 -0.12 15 1 -0.02 -0.06 0.00 -0.01 -0.01 0.00 0.02 0.01 0.01 16 1 -0.02 0.06 0.00 -0.01 0.01 0.00 -0.02 0.01 -0.01 17 1 -0.21 -0.15 -0.18 0.00 -0.02 -0.02 0.15 0.05 0.12 18 6 0.02 0.01 -0.02 0.01 0.00 0.00 0.01 0.00 0.02 19 1 -0.02 -0.01 0.04 0.00 0.00 0.00 0.02 0.02 0.01 20 1 0.03 -0.04 0.00 0.01 0.00 0.00 -0.02 -0.03 0.03 21 6 0.02 -0.01 -0.02 0.01 0.00 0.00 -0.01 0.00 -0.02 22 1 0.03 0.04 0.00 0.01 0.00 0.00 0.02 -0.03 -0.03 23 1 -0.02 0.01 0.04 0.00 0.00 0.00 -0.02 0.02 -0.01 19 20 21 A A A Frequencies -- 773.3595 800.3394 801.8463 Red. masses -- 6.3593 1.2577 1.1394 Frc consts -- 2.2409 0.4747 0.4316 IR Inten -- 2.2985 1.1050 62.3610 Atom AN X Y Z X Y Z X Y Z 1 6 -0.25 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 -0.01 2 6 -0.01 0.27 0.24 0.01 0.02 0.02 0.01 0.01 0.03 3 1 0.19 0.26 0.34 0.23 -0.03 0.19 0.07 0.01 0.05 4 6 0.25 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 -0.01 5 6 0.01 0.27 -0.24 0.01 -0.02 0.02 0.01 -0.01 0.03 6 1 -0.19 0.26 -0.34 0.23 0.03 0.19 0.07 -0.01 0.05 7 8 0.05 -0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 8 8 -0.05 -0.15 0.08 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 -0.02 0.00 0.01 0.00 0.00 0.01 0.00 0.00 10 6 0.02 0.02 0.01 0.00 0.04 0.00 -0.01 0.00 0.00 11 6 0.00 -0.03 0.02 0.01 -0.01 0.02 0.06 -0.01 0.01 12 6 0.00 -0.03 -0.02 0.01 0.01 0.02 0.06 0.01 0.01 13 6 -0.02 0.02 -0.01 0.00 -0.04 0.00 -0.01 0.00 0.00 14 1 -0.13 0.05 -0.12 -0.07 0.05 -0.03 -0.39 0.08 -0.27 15 1 -0.04 -0.03 -0.01 -0.12 -0.02 -0.07 -0.40 0.06 -0.22 16 1 0.04 -0.03 0.01 -0.12 0.02 -0.07 -0.40 -0.06 -0.22 17 1 0.13 0.05 0.12 -0.07 -0.05 -0.03 -0.39 -0.08 -0.27 18 6 0.02 -0.01 0.00 -0.05 0.00 -0.08 0.00 -0.01 0.02 19 1 0.04 -0.01 -0.06 -0.11 0.24 0.34 0.03 -0.08 -0.12 20 1 -0.03 0.00 -0.01 0.35 -0.26 0.02 -0.13 0.08 -0.01 21 6 -0.02 -0.01 0.00 -0.05 0.00 -0.08 0.00 0.01 0.02 22 1 0.03 0.00 0.01 0.35 0.26 0.02 -0.13 -0.08 -0.01 23 1 -0.04 -0.01 0.06 -0.11 -0.24 0.34 0.03 0.08 -0.12 22 23 24 A A A Frequencies -- 879.6987 895.8305 974.0131 Red. masses -- 1.5253 1.1396 1.5956 Frc consts -- 0.6955 0.5388 0.8919 IR Inten -- 1.6573 15.7566 0.1906 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.01 0.00 0.01 0.02 0.00 0.00 2 6 0.01 -0.04 0.00 0.00 0.02 0.02 -0.05 0.00 -0.01 3 1 -0.02 -0.06 -0.01 0.35 -0.09 0.31 0.30 -0.15 0.31 4 6 -0.01 0.00 0.01 0.01 0.00 0.01 -0.02 0.00 0.00 5 6 -0.01 -0.04 0.00 0.00 -0.02 0.02 0.05 0.00 0.01 6 1 0.01 -0.06 0.00 0.35 0.09 0.31 -0.30 -0.15 -0.31 7 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 8 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 9 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 -0.02 0.00 10 6 0.02 0.08 0.02 -0.02 0.02 -0.01 0.01 -0.08 0.01 11 6 0.01 -0.04 0.08 -0.05 -0.01 -0.04 0.10 0.04 -0.03 12 6 -0.01 -0.04 -0.08 -0.05 0.01 -0.04 -0.10 0.04 0.03 13 6 -0.02 0.08 -0.02 -0.02 -0.02 -0.01 -0.01 -0.08 -0.01 14 1 -0.45 0.18 -0.37 -0.21 0.06 -0.19 -0.32 -0.01 -0.14 15 1 -0.17 -0.01 -0.01 0.35 -0.05 0.18 -0.22 0.05 -0.21 16 1 0.17 -0.01 0.01 0.35 0.05 0.18 0.22 0.05 0.21 17 1 0.45 0.18 0.37 -0.21 -0.06 -0.19 0.32 -0.01 0.14 18 6 0.07 -0.02 0.01 0.02 0.00 0.01 -0.07 0.03 -0.01 19 1 0.15 -0.02 -0.20 0.01 -0.11 -0.09 -0.12 0.03 0.14 20 1 -0.12 -0.02 0.01 -0.06 0.09 -0.03 0.09 0.07 -0.02 21 6 -0.07 -0.02 -0.01 0.02 0.00 0.01 0.07 0.03 0.01 22 1 0.12 -0.02 -0.01 -0.06 -0.09 -0.03 -0.09 0.07 0.02 23 1 -0.15 -0.02 0.19 0.01 0.11 -0.09 0.12 0.03 -0.14 25 26 27 A A A Frequencies -- 980.7672 982.9149 995.1730 Red. masses -- 1.3121 1.4263 1.8996 Frc consts -- 0.7436 0.8119 1.1084 IR Inten -- 1.7824 6.1713 0.0647 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.02 0.01 0.00 0.00 0.02 0.00 0.01 2 6 -0.01 0.00 -0.03 -0.03 0.00 -0.02 -0.06 0.01 -0.04 3 1 0.24 -0.18 0.27 0.22 -0.11 0.22 0.33 -0.15 0.31 4 6 0.01 0.00 0.02 -0.01 0.00 0.00 -0.02 0.00 -0.01 5 6 -0.01 0.00 -0.03 0.03 0.00 0.02 0.06 0.01 0.04 6 1 0.24 0.18 0.27 -0.22 -0.11 -0.22 -0.34 -0.15 -0.31 7 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 6 -0.06 0.04 -0.05 0.02 -0.02 0.01 0.00 0.12 0.00 11 6 0.05 0.00 0.00 -0.11 0.02 -0.07 -0.04 -0.06 0.08 12 6 0.05 0.00 0.00 0.11 0.02 0.07 0.04 -0.06 -0.08 13 6 -0.06 -0.04 -0.05 -0.02 -0.02 -0.01 0.00 0.12 0.00 14 1 0.38 -0.05 0.23 -0.20 0.03 -0.14 0.26 0.06 0.14 15 1 -0.19 0.01 -0.14 0.49 -0.03 0.26 -0.10 -0.08 0.02 16 1 -0.19 -0.01 -0.15 -0.49 -0.03 -0.26 0.10 -0.08 -0.02 17 1 0.38 0.05 0.23 0.20 0.03 0.14 -0.26 0.06 -0.14 18 6 -0.01 0.03 0.03 0.02 0.00 0.01 0.00 -0.04 -0.08 19 1 -0.07 -0.16 -0.01 0.04 0.01 -0.06 -0.11 -0.13 0.14 20 1 -0.05 0.18 -0.03 -0.02 0.03 0.00 0.24 -0.06 -0.08 21 6 -0.01 -0.03 0.03 -0.02 0.01 -0.01 0.00 -0.04 0.08 22 1 -0.05 -0.18 -0.03 0.02 0.03 0.00 -0.24 -0.06 0.08 23 1 -0.07 0.16 -0.01 -0.04 0.01 0.06 0.11 -0.13 -0.14 28 29 30 A A A Frequencies -- 1058.7345 1060.4043 1071.3687 Red. masses -- 2.1780 1.6519 1.9848 Frc consts -- 1.4384 1.0944 1.3423 IR Inten -- 1.7669 2.3223 7.1608 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.02 -0.01 -0.01 0.01 -0.03 -0.03 0.05 2 6 -0.03 0.01 0.05 0.04 -0.02 0.00 0.06 -0.03 -0.09 3 1 -0.05 0.20 -0.11 -0.06 0.19 -0.22 0.56 0.30 -0.08 4 6 0.01 -0.01 -0.02 0.01 -0.01 -0.01 0.03 -0.03 -0.05 5 6 -0.03 -0.01 0.05 -0.04 -0.02 0.00 -0.06 -0.03 0.09 6 1 -0.05 -0.20 -0.11 0.06 0.19 0.22 -0.56 0.30 0.08 7 8 0.01 -0.03 -0.01 0.00 -0.02 0.00 0.01 -0.06 0.00 8 8 0.01 0.03 -0.01 0.00 -0.02 0.00 -0.01 -0.06 0.00 9 8 0.03 0.00 -0.01 0.00 0.06 0.00 0.00 0.17 0.00 10 6 0.07 0.07 -0.02 0.04 -0.04 0.04 -0.04 -0.01 -0.02 11 6 0.01 -0.02 -0.02 -0.05 0.00 0.04 0.02 0.00 0.00 12 6 0.01 0.02 -0.02 0.05 0.00 -0.04 -0.02 0.00 0.00 13 6 0.07 -0.07 -0.02 -0.04 -0.04 -0.04 0.04 -0.01 0.02 14 1 0.25 0.09 -0.45 -0.22 0.01 -0.08 0.04 -0.03 0.04 15 1 0.09 -0.16 -0.08 -0.03 0.20 0.18 -0.03 0.02 -0.02 16 1 0.09 0.16 -0.08 0.03 0.20 -0.18 0.03 0.02 0.02 17 1 0.25 -0.09 -0.45 0.21 0.01 0.08 -0.04 -0.03 -0.04 18 6 -0.10 0.14 0.07 -0.01 0.01 -0.12 0.03 0.00 0.04 19 1 -0.08 0.17 0.08 -0.11 0.07 0.20 0.09 0.00 -0.15 20 1 -0.08 0.18 0.04 0.40 0.13 -0.16 -0.11 0.04 0.02 21 6 -0.10 -0.14 0.07 0.01 0.01 0.12 -0.03 0.00 -0.04 22 1 -0.08 -0.18 0.04 -0.40 0.13 0.16 0.11 0.04 -0.02 23 1 -0.08 -0.17 0.08 0.11 0.08 -0.20 -0.09 0.00 0.15 31 32 33 A A A Frequencies -- 1094.0907 1099.5562 1099.7025 Red. masses -- 1.6053 2.3184 1.7801 Frc consts -- 1.1322 1.6515 1.2684 IR Inten -- 5.1845 7.7847 13.9799 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.01 0.00 0.04 -0.03 0.00 0.01 0.00 2 6 -0.11 0.03 0.07 -0.12 -0.01 0.10 -0.04 0.02 -0.01 3 1 0.27 0.55 -0.16 -0.43 -0.42 0.28 0.01 -0.13 0.14 4 6 0.03 -0.02 -0.01 0.00 -0.04 -0.03 0.00 0.01 0.00 5 6 -0.11 -0.03 0.07 -0.12 0.01 0.10 0.04 0.02 0.01 6 1 0.27 -0.55 -0.16 -0.42 0.43 0.28 -0.02 -0.12 -0.14 7 8 0.02 -0.06 -0.02 0.04 -0.06 -0.02 0.00 0.02 0.00 8 8 0.02 0.06 -0.02 0.04 0.06 -0.02 0.00 0.02 0.00 9 8 0.03 0.00 -0.02 0.16 0.00 -0.10 0.00 -0.06 0.00 10 6 -0.03 0.00 0.00 0.00 0.00 0.00 -0.10 -0.08 -0.03 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.05 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.05 13 6 -0.03 0.00 0.00 0.00 0.00 0.00 0.10 -0.08 0.03 14 1 0.03 -0.03 0.16 -0.03 0.00 0.05 0.05 -0.11 0.16 15 1 -0.02 0.03 0.01 0.01 0.01 0.00 -0.14 0.34 0.19 16 1 -0.02 -0.03 0.01 0.00 -0.02 0.01 0.14 0.34 -0.19 17 1 0.03 0.03 0.16 -0.03 0.00 0.05 -0.05 -0.11 -0.16 18 6 0.03 -0.03 -0.02 0.01 -0.02 0.00 0.10 0.01 -0.02 19 1 -0.05 -0.19 0.01 -0.01 -0.03 0.03 0.23 0.18 -0.22 20 1 0.06 0.05 -0.05 -0.01 -0.04 0.01 0.08 0.25 -0.10 21 6 0.03 0.03 -0.02 0.01 0.02 -0.01 -0.10 0.01 0.02 22 1 0.06 -0.05 -0.05 -0.01 0.03 0.00 -0.08 0.25 0.10 23 1 -0.05 0.19 0.01 -0.01 0.03 0.03 -0.23 0.18 0.22 34 35 36 A A A Frequencies -- 1165.4540 1170.7372 1182.0149 Red. masses -- 1.2126 1.1503 1.2223 Frc consts -- 0.9704 0.9290 1.0061 IR Inten -- 1.6769 1.5650 0.7474 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 3 1 0.12 0.06 0.03 -0.03 0.00 -0.01 -0.06 0.00 -0.04 4 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 6 1 0.12 -0.06 0.03 0.03 0.00 0.01 -0.06 0.00 -0.04 7 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.01 0.04 -0.02 0.02 0.00 0.00 0.05 0.04 0.01 11 6 0.02 0.03 -0.04 0.00 0.01 0.00 0.01 0.02 -0.04 12 6 0.02 -0.03 -0.04 0.00 0.01 0.00 0.01 -0.02 -0.04 13 6 -0.01 -0.04 -0.02 -0.02 0.00 0.00 0.05 -0.04 0.01 14 1 -0.05 0.03 0.19 0.09 0.00 -0.12 -0.28 0.05 0.34 15 1 0.03 0.01 -0.05 -0.01 0.05 0.02 0.13 -0.38 -0.25 16 1 0.03 -0.01 -0.05 0.01 0.05 -0.02 0.13 0.38 -0.25 17 1 -0.05 -0.03 0.19 -0.09 0.00 0.12 -0.28 -0.05 0.34 18 6 0.00 0.00 0.05 0.04 0.00 0.07 -0.04 -0.02 0.02 19 1 0.22 0.36 -0.16 -0.16 -0.51 0.07 -0.12 -0.14 0.11 20 1 -0.26 -0.35 0.19 0.05 0.41 -0.09 0.00 0.11 -0.03 21 6 0.00 0.00 0.05 -0.04 0.00 -0.07 -0.04 0.02 0.02 22 1 -0.26 0.35 0.19 -0.05 0.41 0.09 0.00 -0.11 -0.03 23 1 0.22 -0.36 -0.16 0.16 -0.51 -0.07 -0.12 0.14 0.11 37 38 39 A A A Frequencies -- 1201.5500 1204.1018 1208.8815 Red. masses -- 1.4142 1.1518 3.0506 Frc consts -- 1.2029 0.9839 2.6267 IR Inten -- 1.1202 33.7712 233.3821 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 0.03 0.02 -0.12 0.14 0.10 2 6 0.02 0.01 0.00 0.01 -0.01 -0.01 0.01 -0.05 -0.02 3 1 -0.07 0.01 -0.04 0.04 0.08 -0.06 0.32 0.33 -0.16 4 6 0.00 0.00 0.00 0.03 0.03 -0.02 0.12 0.14 -0.10 5 6 0.02 -0.01 0.00 -0.01 -0.01 0.01 -0.01 -0.05 0.02 6 1 -0.07 -0.01 -0.04 -0.04 0.08 0.06 -0.32 0.33 0.16 7 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.04 0.01 8 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.04 -0.01 9 8 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 -0.25 0.00 10 6 0.03 0.08 0.02 0.00 0.01 0.02 0.02 0.00 0.00 11 6 0.02 0.05 -0.07 -0.01 -0.02 0.00 0.00 0.01 0.00 12 6 0.02 -0.05 -0.07 0.01 -0.02 0.00 0.00 0.01 0.00 13 6 0.03 -0.08 0.02 0.00 0.01 -0.02 -0.02 0.00 0.00 14 1 -0.14 0.09 0.15 -0.33 0.01 0.46 0.19 0.00 -0.31 15 1 -0.04 0.56 0.24 0.06 -0.30 -0.15 -0.02 0.15 0.08 16 1 -0.04 -0.56 0.24 -0.06 -0.30 0.15 0.02 0.15 -0.08 17 1 -0.14 -0.09 0.15 0.33 0.01 -0.46 -0.19 0.00 0.31 18 6 -0.02 0.04 0.00 0.02 0.01 0.01 -0.02 -0.01 0.00 19 1 -0.13 -0.11 0.13 0.01 -0.01 0.00 -0.03 -0.04 0.01 20 1 -0.02 0.08 -0.01 0.06 0.21 -0.06 -0.02 -0.13 0.04 21 6 -0.02 -0.04 0.00 -0.02 0.01 -0.01 0.02 -0.01 0.00 22 1 -0.02 -0.08 -0.01 -0.06 0.21 0.06 0.02 -0.13 -0.04 23 1 -0.13 0.12 0.13 -0.01 -0.01 0.00 0.03 -0.04 -0.01 40 41 42 A A A Frequencies -- 1240.4168 1306.5558 1335.6789 Red. masses -- 1.1164 2.8458 1.3215 Frc consts -- 1.0121 2.8623 1.3891 IR Inten -- 2.6907 10.9497 0.0579 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.08 0.04 0.05 -0.01 0.00 0.00 2 6 -0.02 -0.01 0.00 0.19 0.08 -0.16 0.01 0.01 -0.01 3 1 0.03 0.00 0.02 -0.23 -0.56 0.17 -0.03 -0.04 0.01 4 6 0.00 0.00 0.00 0.08 0.04 -0.05 0.01 0.00 0.00 5 6 -0.02 0.01 0.00 -0.19 0.08 0.16 -0.01 0.01 0.01 6 1 0.03 0.00 0.02 0.23 -0.56 -0.17 0.03 -0.04 -0.01 7 8 0.00 0.00 0.00 0.02 -0.05 -0.01 0.00 0.00 0.00 8 8 0.00 0.00 0.00 -0.02 -0.05 0.01 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 10 6 0.00 -0.02 -0.01 0.02 0.00 0.00 -0.05 -0.02 0.06 11 6 -0.01 0.01 0.02 0.00 -0.01 -0.01 -0.01 0.06 0.04 12 6 -0.01 -0.01 0.02 0.00 -0.01 0.01 0.01 0.06 -0.04 13 6 0.00 0.02 -0.01 -0.02 0.00 0.00 0.05 -0.02 -0.06 14 1 -0.17 -0.01 0.20 -0.05 0.01 0.02 0.21 -0.02 -0.30 15 1 -0.02 0.04 0.03 -0.01 0.08 0.05 0.07 -0.39 -0.22 16 1 -0.02 -0.04 0.03 0.01 0.08 -0.05 -0.07 -0.39 0.22 17 1 -0.17 0.01 0.20 0.05 0.01 -0.02 -0.21 -0.02 0.30 18 6 0.00 0.05 0.00 -0.01 0.00 0.00 -0.01 -0.04 0.00 19 1 0.19 0.35 -0.16 -0.04 -0.03 0.05 0.11 0.21 -0.07 20 1 0.25 0.39 -0.14 -0.02 -0.01 0.01 0.15 0.22 -0.10 21 6 0.00 -0.05 0.00 0.01 0.00 0.00 0.01 -0.04 0.00 22 1 0.25 -0.39 -0.14 0.02 -0.01 -0.01 -0.15 0.22 0.10 23 1 0.19 -0.35 -0.16 0.04 -0.03 -0.05 -0.11 0.21 0.07 43 44 45 A A A Frequencies -- 1391.4527 1391.4559 1403.8568 Red. masses -- 4.1464 1.2797 1.4379 Frc consts -- 4.7299 1.4599 1.6697 IR Inten -- 176.6505 33.6158 10.4862 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.14 -0.16 0.05 -0.03 -0.04 -0.02 0.01 0.01 2 6 -0.08 -0.02 0.06 -0.02 0.00 0.01 0.00 0.00 -0.01 3 1 -0.13 -0.15 0.12 -0.07 -0.05 0.03 0.04 0.02 0.00 4 6 0.23 0.15 -0.16 0.05 0.03 -0.04 -0.02 -0.01 0.01 5 6 -0.08 0.01 0.05 -0.02 0.01 0.01 0.00 0.00 -0.01 6 1 -0.17 0.17 0.12 0.00 0.02 0.03 0.04 -0.02 0.00 7 8 -0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 8 -0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 8 -0.18 0.00 0.12 -0.04 0.00 0.03 0.01 0.00 -0.01 10 6 0.01 0.00 -0.01 -0.01 -0.02 0.00 -0.02 -0.04 0.00 11 6 0.00 -0.01 0.00 0.00 0.01 0.01 -0.01 -0.02 0.02 12 6 0.00 -0.01 0.01 0.00 0.01 0.00 -0.01 0.02 0.02 13 6 0.00 0.02 0.00 0.01 -0.01 -0.01 -0.02 0.04 0.00 14 1 -0.01 0.00 0.00 -0.02 -0.02 0.01 -0.10 -0.04 0.10 15 1 0.00 0.02 0.03 0.01 -0.04 -0.02 -0.01 -0.04 0.00 16 1 0.01 0.04 -0.01 -0.01 -0.04 0.03 -0.01 0.04 0.00 17 1 -0.03 0.02 0.02 0.01 -0.01 -0.01 -0.10 0.04 0.10 18 6 0.04 -0.04 -0.02 -0.03 0.05 0.02 0.08 0.08 -0.06 19 1 -0.07 0.24 0.40 0.06 -0.24 -0.38 -0.11 0.17 0.42 20 1 -0.43 0.22 -0.07 0.41 -0.23 0.08 -0.48 0.11 -0.03 21 6 -0.01 -0.04 0.01 0.03 0.05 -0.02 0.08 -0.08 -0.06 22 1 0.23 0.14 0.05 -0.45 -0.24 -0.09 -0.48 -0.11 -0.03 23 1 0.04 0.14 -0.22 -0.07 -0.26 0.43 -0.11 -0.17 0.42 46 47 48 A A A Frequencies -- 1408.2296 1441.3900 1480.1238 Red. masses -- 2.0916 2.3164 5.6589 Frc consts -- 2.4438 2.8355 7.3043 IR Inten -- 1.5481 3.1176 98.2541 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.03 -0.03 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.09 0.37 0.04 3 1 -0.02 -0.01 0.00 0.00 -0.01 0.01 -0.43 0.07 0.01 4 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.03 -0.03 5 6 0.00 0.00 0.00 0.00 0.00 0.01 0.09 -0.37 0.04 6 1 -0.02 0.01 0.00 0.00 -0.01 -0.01 -0.43 -0.07 0.01 7 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 9 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 10 6 -0.02 -0.05 0.01 -0.07 -0.08 0.04 -0.15 0.06 0.07 11 6 0.00 -0.01 0.00 -0.01 0.05 0.04 0.04 -0.14 -0.08 12 6 0.00 0.01 0.00 0.01 0.05 -0.04 0.04 0.14 -0.08 13 6 -0.02 0.05 0.01 0.07 -0.08 -0.04 -0.15 -0.06 0.07 14 1 -0.18 -0.04 0.16 0.01 -0.07 -0.06 0.12 0.01 0.11 15 1 0.00 -0.07 -0.03 0.03 -0.24 -0.13 0.05 -0.06 -0.01 16 1 0.00 0.07 -0.03 -0.03 -0.24 0.13 0.05 0.06 -0.01 17 1 -0.18 0.04 0.16 -0.01 -0.07 0.06 0.12 -0.01 0.11 18 6 0.03 0.21 -0.02 0.14 0.11 -0.11 0.05 0.00 -0.02 19 1 -0.05 -0.34 -0.25 -0.17 -0.30 0.19 0.13 0.16 -0.09 20 1 0.21 -0.37 0.16 -0.26 -0.35 0.10 0.08 0.10 -0.05 21 6 0.03 -0.21 -0.02 -0.14 0.11 0.11 0.05 0.00 -0.02 22 1 0.21 0.37 0.16 0.26 -0.35 -0.10 0.08 -0.10 -0.05 23 1 -0.05 0.34 -0.25 0.17 -0.30 -0.19 0.13 -0.16 -0.09 49 50 51 A A A Frequencies -- 1544.9725 1672.5696 1695.4103 Red. masses -- 4.5390 9.5417 8.4341 Frc consts -- 6.3834 15.7269 14.2836 IR Inten -- 2.7926 13.5314 18.2390 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 -0.01 -0.06 0.00 -0.01 0.33 -0.03 0.02 -0.01 0.00 3 1 0.01 -0.01 -0.04 -0.04 0.05 0.21 -0.05 0.01 -0.04 4 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 6 -0.01 0.06 0.00 -0.01 -0.33 -0.03 -0.02 0.00 0.00 6 1 0.01 0.01 -0.04 -0.04 -0.05 0.21 0.05 0.01 0.04 7 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 10 6 -0.15 0.01 0.23 0.12 -0.13 -0.17 -0.21 0.13 0.34 11 6 0.05 0.24 -0.11 -0.07 0.43 0.17 0.14 -0.19 -0.31 12 6 0.05 -0.24 -0.11 -0.07 -0.43 0.17 -0.14 -0.19 0.31 13 6 -0.15 -0.01 0.23 0.12 0.13 -0.17 0.21 0.13 -0.34 14 1 0.19 0.05 -0.34 0.04 -0.10 -0.12 0.11 0.15 -0.08 15 1 0.13 -0.15 -0.32 -0.02 0.02 -0.06 0.04 0.30 0.00 16 1 0.13 0.15 -0.32 -0.02 -0.02 -0.06 -0.04 0.30 0.00 17 1 0.19 -0.05 -0.34 0.04 0.10 -0.12 -0.11 0.15 0.08 18 6 0.06 0.03 -0.06 -0.03 0.01 0.01 0.07 0.01 -0.06 19 1 0.05 0.09 -0.01 -0.07 -0.09 0.06 0.03 0.01 -0.04 20 1 0.10 0.13 -0.07 -0.10 -0.08 0.03 0.14 0.05 -0.04 21 6 0.06 -0.03 -0.06 -0.03 -0.01 0.01 -0.07 0.01 0.06 22 1 0.10 -0.13 -0.07 -0.10 0.08 0.03 -0.14 0.05 0.04 23 1 0.05 -0.09 -0.01 -0.07 0.09 0.06 -0.03 0.01 0.04 52 53 54 A A A Frequencies -- 2099.3547 2175.7799 2985.5201 Red. masses -- 13.1578 12.8776 1.0862 Frc consts -- 34.1668 35.9182 5.7042 IR Inten -- 616.7767 199.7960 0.5068 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 0.49 -0.17 0.24 0.53 -0.15 0.00 0.00 0.00 2 6 -0.03 -0.04 0.03 -0.06 0.01 0.04 0.00 0.00 0.00 3 1 0.00 0.02 -0.03 -0.02 0.07 0.03 0.00 0.00 0.00 4 6 -0.27 0.49 0.17 0.24 -0.53 -0.15 0.00 0.00 0.00 5 6 0.03 -0.04 -0.03 -0.06 -0.01 0.04 0.00 0.00 0.00 6 1 0.00 0.02 0.03 -0.02 -0.07 0.03 0.00 0.00 0.00 7 8 0.15 -0.34 -0.10 -0.14 0.31 0.09 0.00 0.00 0.00 8 8 -0.15 -0.34 0.10 -0.14 -0.31 0.09 0.00 0.00 0.00 9 8 0.00 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 15 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.05 19 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.50 0.19 -0.20 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.39 21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 -0.05 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.39 23 1 0.00 0.00 0.00 0.01 0.00 0.00 0.50 0.19 0.20 55 56 57 A A A Frequencies -- 3008.0400 3078.3297 3079.2257 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8248 5.8565 5.8768 IR Inten -- 11.2836 6.3423 2.0298 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 17 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 6 -0.04 0.00 -0.05 0.02 -0.02 -0.03 -0.02 0.03 0.03 19 1 0.51 -0.20 0.21 -0.34 0.12 -0.17 0.36 -0.13 0.18 20 1 0.00 0.14 0.36 0.04 0.19 0.55 -0.04 -0.19 -0.54 21 6 -0.04 0.00 -0.05 0.02 0.02 -0.03 0.02 0.03 -0.03 22 1 0.00 -0.14 0.36 0.04 -0.19 0.55 0.04 -0.18 0.53 23 1 0.51 0.20 0.21 -0.34 -0.12 -0.17 -0.36 -0.13 -0.17 58 59 60 A A A Frequencies -- 3164.4267 3165.3946 3179.5127 Red. masses -- 1.0786 1.0775 1.0779 Frc consts -- 6.3635 6.3607 6.4201 IR Inten -- 49.7232 10.4759 45.9808 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.01 -0.05 -0.01 -0.01 -0.05 -0.01 0.00 0.01 0.00 11 6 0.01 0.01 -0.01 0.01 0.00 -0.01 0.02 0.03 -0.04 12 6 -0.01 0.01 0.01 0.01 0.00 -0.01 -0.02 0.03 0.04 13 6 0.01 -0.05 0.01 -0.01 0.05 -0.01 0.00 0.01 0.00 14 1 0.09 0.68 0.07 0.09 0.67 0.07 -0.02 -0.16 -0.02 15 1 -0.07 -0.08 0.12 -0.08 -0.10 0.14 -0.31 -0.35 0.51 16 1 0.07 -0.08 -0.12 -0.08 0.10 0.14 0.31 -0.35 -0.51 17 1 -0.09 0.68 -0.07 0.09 -0.67 0.07 0.02 -0.16 0.02 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3189.8828 3220.0900 3226.9034 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5156 6.6014 6.6716 IR Inten -- 73.9043 52.7936 86.2380 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.02 0.04 0.04 0.02 -0.04 -0.04 3 1 0.01 -0.02 -0.02 0.27 -0.42 -0.50 -0.27 0.42 0.50 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.02 0.04 -0.04 0.02 0.04 -0.04 6 1 0.01 0.02 -0.02 -0.28 -0.42 0.50 -0.27 -0.42 0.50 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.03 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.03 0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.03 0.18 0.02 0.00 -0.02 0.00 0.00 0.02 0.00 15 1 0.30 0.34 -0.50 0.00 0.00 0.00 0.01 0.01 -0.02 16 1 0.30 -0.34 -0.50 0.00 0.00 0.00 0.01 -0.01 -0.02 17 1 0.03 -0.18 0.02 0.00 -0.02 0.00 0.00 -0.02 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1434.848852103.218642772.48103 X 0.99984 0.00000 -0.01763 Y 0.00000 1.00000 0.00000 Z 0.01763 0.00000 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06036 0.04118 0.03124 Rotational constants (GHZ): 1.25779 0.85809 0.65095 1 imaginary frequencies ignored. Zero-point vibrational energy 485713.9 (Joules/Mol) 116.08840 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.87 160.77 163.49 239.41 270.63 (Kelvin) 319.10 347.35 489.66 564.42 643.80 708.41 790.82 839.11 864.12 975.29 1004.74 1053.59 1112.69 1151.51 1153.68 1265.69 1288.90 1401.39 1411.10 1414.19 1431.83 1523.28 1525.68 1541.46 1574.15 1582.01 1582.22 1676.83 1684.43 1700.65 1728.76 1732.43 1739.31 1784.68 1879.84 1921.74 2001.99 2001.99 2019.83 2026.13 2073.84 2129.57 2222.87 2406.45 2439.31 3020.50 3130.46 4295.49 4327.89 4429.02 4430.31 4552.90 4554.29 4574.60 4589.52 4632.99 4642.79 Zero-point correction= 0.184999 (Hartree/Particle) Thermal correction to Energy= 0.195188 Thermal correction to Enthalpy= 0.196132 Thermal correction to Gibbs Free Energy= 0.148855 Sum of electronic and zero-point Energies= 0.133494 Sum of electronic and thermal Energies= 0.143683 Sum of electronic and thermal Enthalpies= 0.144627 Sum of electronic and thermal Free Energies= 0.097351 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.482 39.445 99.502 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.504 Vibrational 120.705 33.484 27.559 Vibration 1 0.597 1.972 4.378 Vibration 2 0.607 1.940 3.238 Vibration 3 0.607 1.938 3.206 Vibration 4 0.624 1.884 2.476 Vibration 5 0.633 1.856 2.246 Vibration 6 0.648 1.808 1.944 Vibration 7 0.658 1.777 1.792 Vibration 8 0.720 1.595 1.211 Vibration 9 0.760 1.487 0.991 Vibration 10 0.807 1.366 0.803 Vibration 11 0.848 1.267 0.677 Vibration 12 0.905 1.140 0.545 Vibration 13 0.940 1.068 0.479 Vibration 14 0.959 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.339921D-68 -68.468622 -157.654828 Total V=0 0.421371D+17 16.624665 38.279705 Vib (Bot) 0.351509D-82 -82.454064 -189.857498 Vib (Bot) 1 0.330495D+01 0.519165 1.195422 Vib (Bot) 2 0.183227D+01 0.262989 0.605554 Vib (Bot) 3 0.180105D+01 0.255527 0.588372 Vib (Bot) 4 0.121252D+01 0.083690 0.192703 Vib (Bot) 5 0.106475D+01 0.027246 0.062736 Vib (Bot) 6 0.891209D+00 -0.050021 -0.115177 Vib (Bot) 7 0.811678D+00 -0.090616 -0.208652 Vib (Bot) 8 0.545490D+00 -0.263213 -0.606071 Vib (Bot) 9 0.456896D+00 -0.340182 -0.783298 Vib (Bot) 10 0.384030D+00 -0.415635 -0.957034 Vib (Bot) 11 0.336057D+00 -0.473587 -1.090475 Vib (Bot) 12 0.285612D+00 -0.544223 -1.253120 Vib (Bot) 13 0.260441D+00 -0.584290 -1.345377 Vib (Bot) 14 0.248469D+00 -0.604727 -1.392435 Vib (V=0) 0.435736D+03 2.639223 6.077036 Vib (V=0) 1 0.384256D+01 0.584621 1.346139 Vib (V=0) 2 0.239926D+01 0.380078 0.875162 Vib (V=0) 3 0.236917D+01 0.374596 0.862540 Vib (V=0) 4 0.181157D+01 0.258055 0.594193 Vib (V=0) 5 0.167630D+01 0.224352 0.516589 Vib (V=0) 6 0.152189D+01 0.182382 0.419951 Vib (V=0) 7 0.145332D+01 0.162362 0.373851 Vib (V=0) 8 0.123997D+01 0.093412 0.215089 Vib (V=0) 9 0.117731D+01 0.070892 0.163236 Vib (V=0) 10 0.113046D+01 0.053255 0.122624 Vib (V=0) 11 0.110244D+01 0.042355 0.097526 Vib (V=0) 12 0.107583D+01 0.031742 0.073088 Vib (V=0) 13 0.106376D+01 0.026845 0.061813 Vib (V=0) 14 0.105833D+01 0.024623 0.056696 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103544D+07 6.015126 13.850339 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006881 -0.000012529 0.000006352 2 6 -0.000017303 0.000066423 0.000001780 3 1 -0.000003963 -0.000000883 0.000006328 4 6 0.000007642 0.000013346 0.000004286 5 6 -0.000015505 -0.000069337 0.000001939 6 1 -0.000002299 0.000001848 0.000008552 7 8 0.000000708 0.000003944 -0.000001753 8 8 0.000000792 -0.000004206 -0.000002268 9 8 -0.000005758 0.000000185 0.000003539 10 6 -0.000008656 0.000019595 -0.000039293 11 6 0.000013975 -0.000016436 0.000024591 12 6 0.000013585 0.000016741 0.000022957 13 6 -0.000009304 -0.000020090 -0.000037747 14 1 0.000002039 -0.000002588 -0.000001558 15 1 0.000000730 0.000000076 -0.000000329 16 1 0.000000049 -0.000000511 -0.000000341 17 1 0.000001892 0.000002612 -0.000001564 18 6 0.000004470 -0.000001474 -0.000007201 19 1 0.000000430 -0.000005165 0.000003016 20 1 0.000002666 -0.000004664 0.000006724 21 6 0.000003252 0.000004169 -0.000008470 22 1 0.000003136 0.000005903 0.000009332 23 1 0.000000542 0.000003042 0.000001129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069337 RMS 0.000015662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000031783 RMS 0.000003565 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03035 0.00035 0.00142 0.00268 0.00341 Eigenvalues --- 0.00408 0.00527 0.00557 0.00747 0.00787 Eigenvalues --- 0.00795 0.01015 0.01058 0.01179 0.01238 Eigenvalues --- 0.01252 0.01554 0.01653 0.01717 0.01722 Eigenvalues --- 0.01811 0.02180 0.02211 0.02302 0.02390 Eigenvalues --- 0.03029 0.03142 0.04178 0.04268 0.04566 Eigenvalues --- 0.04731 0.05366 0.06431 0.06439 0.08571 Eigenvalues --- 0.08836 0.08956 0.12751 0.13192 0.18676 Eigenvalues --- 0.18683 0.22051 0.22153 0.25047 0.26051 Eigenvalues --- 0.26396 0.27699 0.27740 0.30494 0.32468 Eigenvalues --- 0.32996 0.33450 0.34065 0.34540 0.35442 Eigenvalues --- 0.36555 0.38325 0.39649 0.41088 0.52744 Eigenvalues --- 0.64313 1.17459 1.18073 Eigenvectors required to have negative eigenvalues: R18 R6 R8 R19 R22 1 -0.33840 -0.33839 -0.21663 -0.21663 -0.15402 R11 R20 R9 D128 D147 1 -0.15401 -0.13219 -0.13219 0.13123 -0.13122 Angle between quadratic step and forces= 85.07 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012030 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81424 0.00000 0.00000 0.00000 0.00000 2.81424 R2 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R3 2.66257 0.00000 0.00000 -0.00002 -0.00002 2.66255 R4 2.06536 0.00000 0.00000 -0.00002 -0.00002 2.06534 R5 2.66160 0.00003 0.00000 0.00006 0.00006 2.66166 R6 4.08620 -0.00001 0.00000 0.00012 0.00012 4.08632 R7 5.11442 0.00000 0.00000 -0.00004 -0.00004 5.11437 R8 4.83923 0.00000 0.00000 0.00003 0.00003 4.83925 R9 5.15480 0.00000 0.00000 0.00005 0.00005 5.15485 R10 5.14223 0.00000 0.00000 0.00025 0.00025 5.14247 R11 4.53413 -0.00001 0.00000 -0.00013 -0.00013 4.53400 R12 5.03787 0.00000 0.00000 -0.00031 -0.00031 5.03756 R13 2.81423 0.00000 0.00000 0.00001 0.00001 2.81424 R14 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R15 2.66257 0.00000 0.00000 -0.00002 -0.00002 2.66255 R16 2.06536 0.00000 0.00000 -0.00003 -0.00003 2.06534 R17 5.11451 0.00000 0.00000 -0.00014 -0.00014 5.11437 R18 4.08619 -0.00001 0.00000 0.00013 0.00013 4.08632 R19 4.83918 0.00000 0.00000 0.00007 0.00007 4.83925 R20 5.15485 0.00000 0.00000 0.00000 0.00000 5.15485 R21 5.14283 0.00000 0.00000 -0.00036 -0.00036 5.14248 R22 4.53422 -0.00001 0.00000 -0.00022 -0.00022 4.53400 R23 5.03768 0.00000 0.00000 -0.00012 -0.00012 5.03756 R24 2.63247 0.00002 0.00000 0.00002 0.00002 2.63249 R25 2.08318 0.00000 0.00000 -0.00001 -0.00001 2.08317 R26 2.81672 0.00000 0.00000 -0.00003 -0.00003 2.81670 R27 2.64038 0.00000 0.00000 0.00002 0.00002 2.64040 R28 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R29 2.63247 0.00002 0.00000 0.00001 0.00001 2.63249 R30 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R31 2.08318 0.00000 0.00000 -0.00001 -0.00001 2.08317 R32 2.81672 0.00000 0.00000 -0.00002 -0.00002 2.81670 R33 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R34 2.12111 0.00000 0.00000 -0.00002 -0.00002 2.12108 R35 2.87801 0.00001 0.00000 -0.00002 -0.00002 2.87799 R36 2.12111 -0.00001 0.00000 -0.00003 -0.00003 2.12109 R37 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 A1 2.35205 0.00000 0.00000 -0.00002 -0.00002 2.35203 A2 1.90270 0.00000 0.00000 0.00003 0.00003 1.90272 A3 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 A4 2.10321 0.00000 0.00000 0.00008 0.00008 2.10329 A5 1.86749 0.00000 0.00000 -0.00002 -0.00002 1.86748 A6 1.74584 0.00000 0.00000 -0.00013 -0.00013 1.74572 A7 1.42427 0.00000 0.00000 -0.00008 -0.00008 1.42419 A8 1.56860 0.00000 0.00000 -0.00016 -0.00016 1.56844 A9 2.31879 0.00000 0.00000 -0.00013 -0.00013 2.31865 A10 2.54967 0.00000 0.00000 -0.00022 -0.00022 2.54945 A11 2.20166 0.00000 0.00000 0.00005 0.00005 2.20170 A12 2.08092 0.00000 0.00000 -0.00010 -0.00010 2.08082 A13 1.28974 0.00000 0.00000 -0.00005 -0.00005 1.28968 A14 0.91707 0.00000 0.00000 -0.00018 -0.00018 0.91689 A15 1.87753 0.00000 0.00000 0.00004 0.00004 1.87757 A16 1.56876 0.00000 0.00000 -0.00004 -0.00004 1.56872 A17 2.31782 0.00000 0.00000 0.00004 0.00004 2.31785 A18 1.59167 0.00000 0.00000 0.00011 0.00011 1.59178 A19 1.73305 0.00000 0.00000 0.00019 0.00019 1.73324 A20 0.88531 0.00000 0.00000 -0.00005 -0.00005 0.88526 A21 0.84575 0.00000 0.00000 0.00001 0.00001 0.84576 A22 0.95472 0.00000 0.00000 0.00000 0.00000 0.95472 A23 1.34996 0.00000 0.00000 -0.00003 -0.00003 1.34993 A24 0.86067 0.00000 0.00000 0.00000 0.00000 0.86067 A25 0.98271 0.00000 0.00000 -0.00006 -0.00006 0.98266 A26 2.35205 0.00000 0.00000 -0.00002 -0.00002 2.35203 A27 1.90269 0.00000 0.00000 0.00003 0.00003 1.90272 A28 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 A29 1.86750 0.00000 0.00000 -0.00003 -0.00003 1.86748 A30 2.20164 0.00000 0.00000 0.00006 0.00006 2.20170 A31 1.56868 0.00000 0.00000 0.00004 0.00004 1.56872 A32 1.87761 0.00000 0.00000 -0.00004 -0.00004 1.87757 A33 2.31790 0.00000 0.00000 -0.00005 -0.00005 2.31785 A34 1.59191 0.00000 0.00000 -0.00012 -0.00012 1.59178 A35 1.73346 0.00000 0.00000 -0.00022 -0.00022 1.73324 A36 2.10324 0.00000 0.00000 0.00005 0.00005 2.10329 A37 1.42423 0.00000 0.00000 -0.00004 -0.00004 1.42419 A38 1.74564 0.00000 0.00000 0.00007 0.00007 1.74572 A39 1.56829 0.00000 0.00000 0.00015 0.00015 1.56844 A40 2.31859 0.00000 0.00000 0.00006 0.00006 2.31865 A41 2.54924 0.00001 0.00000 0.00021 0.00021 2.54945 A42 2.08098 0.00000 0.00000 -0.00016 -0.00016 2.08082 A43 1.28991 0.00000 0.00000 -0.00022 -0.00022 1.28968 A44 0.91690 0.00000 0.00000 -0.00001 -0.00001 0.91689 A45 0.84575 0.00000 0.00000 0.00001 0.00001 0.84576 A46 0.95469 0.00000 0.00000 0.00003 0.00003 0.95472 A47 1.34988 0.00000 0.00000 0.00005 0.00005 1.34993 A48 0.88522 0.00000 0.00000 0.00003 0.00003 0.88525 A49 0.86067 0.00000 0.00000 -0.00001 -0.00001 0.86067 A50 0.98261 0.00000 0.00000 0.00005 0.00005 0.98266 A51 1.88434 0.00001 0.00000 -0.00001 -0.00001 1.88433 A52 2.15923 0.00000 0.00000 -0.00006 -0.00006 2.15917 A53 1.42424 0.00000 0.00000 0.00002 0.00002 1.42425 A54 2.09390 0.00000 0.00000 0.00002 0.00002 2.09392 A55 2.09303 0.00000 0.00000 0.00000 0.00000 2.09302 A56 2.02903 0.00001 0.00000 0.00004 0.00004 2.02907 A57 1.57287 0.00000 0.00000 0.00001 0.00001 1.57287 A58 2.07228 0.00000 0.00000 -0.00007 -0.00007 2.07220 A59 2.06325 0.00000 0.00000 0.00001 0.00001 2.06326 A60 2.10717 0.00000 0.00000 0.00000 0.00000 2.10716 A61 2.10014 0.00000 0.00000 -0.00001 -0.00001 2.10013 A62 1.57287 0.00000 0.00000 0.00000 0.00000 1.57287 A63 2.07230 0.00000 0.00000 -0.00010 -0.00010 2.07221 A64 2.06324 0.00000 0.00000 0.00003 0.00003 2.06326 A65 2.10014 0.00000 0.00000 -0.00001 -0.00001 2.10013 A66 2.10718 0.00000 0.00000 -0.00002 -0.00002 2.10716 A67 2.15929 0.00000 0.00000 -0.00012 -0.00012 2.15917 A68 1.42435 0.00000 0.00000 -0.00010 -0.00010 1.42425 A69 2.09391 0.00000 0.00000 0.00001 0.00001 2.09392 A70 2.09298 0.00000 0.00000 0.00005 0.00005 2.09302 A71 2.02905 0.00001 0.00000 0.00002 0.00002 2.02907 A72 2.75934 0.00000 0.00000 0.00009 0.00009 2.75943 A73 1.54993 0.00000 0.00000 -0.00012 -0.00012 1.54981 A74 2.57678 0.00000 0.00000 0.00023 0.00023 2.57700 A75 0.96959 0.00000 0.00000 0.00007 0.00007 0.96966 A76 1.79316 0.00000 0.00000 -0.00017 -0.00017 1.79299 A77 1.87548 0.00000 0.00000 -0.00001 -0.00001 1.87546 A78 1.92130 0.00000 0.00000 0.00000 0.00000 1.92130 A79 1.98197 0.00000 0.00000 0.00003 0.00003 1.98199 A80 1.85766 0.00000 0.00000 0.00005 0.00005 1.85771 A81 1.90382 0.00000 0.00000 -0.00005 -0.00005 1.90377 A82 1.91891 0.00000 0.00000 -0.00001 -0.00001 1.91890 A83 1.54968 0.00000 0.00000 0.00013 0.00013 1.54981 A84 2.75944 0.00000 0.00000 -0.00001 -0.00001 2.75943 A85 1.79275 0.00000 0.00000 0.00024 0.00024 1.79299 A86 0.96977 0.00000 0.00000 -0.00011 -0.00011 0.96966 A87 2.57721 0.00000 0.00000 -0.00021 -0.00021 2.57700 A88 1.98195 0.00000 0.00000 0.00004 0.00004 1.98199 A89 1.92132 0.00000 0.00000 -0.00002 -0.00002 1.92130 A90 1.87546 0.00000 0.00000 0.00000 0.00000 1.87546 A91 1.91892 0.00000 0.00000 -0.00002 -0.00002 1.91890 A92 1.90381 0.00000 0.00000 -0.00003 -0.00003 1.90377 A93 1.85768 0.00000 0.00000 0.00003 0.00003 1.85771 D1 0.44445 0.00000 0.00000 -0.00037 -0.00037 0.44409 D2 3.12592 0.00000 0.00000 -0.00015 -0.00015 3.12578 D3 -1.20237 0.00000 0.00000 -0.00016 -0.00016 -1.20254 D4 -1.63375 0.00000 0.00000 -0.00022 -0.00022 -1.63397 D5 -0.79721 0.00000 0.00000 -0.00019 -0.00019 -0.79739 D6 -1.26765 0.00000 0.00000 -0.00009 -0.00009 -1.26774 D7 -0.72704 0.00000 0.00000 -0.00015 -0.00015 -0.72719 D8 -2.68701 0.00000 0.00000 -0.00034 -0.00034 -2.68735 D9 -0.00554 0.00000 0.00000 -0.00012 -0.00012 -0.00566 D10 1.94934 0.00000 0.00000 -0.00013 -0.00013 1.94921 D11 1.51797 0.00000 0.00000 -0.00019 -0.00019 1.51778 D12 2.35451 0.00000 0.00000 -0.00016 -0.00016 2.35436 D13 1.88407 -0.00001 0.00000 -0.00006 -0.00006 1.88401 D14 2.42468 -0.00001 0.00000 -0.00012 -0.00012 2.42456 D15 0.00904 0.00000 0.00000 0.00016 0.00016 0.00921 D16 -3.12453 0.00000 0.00000 0.00018 0.00018 -3.12435 D17 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D18 -2.64810 0.00000 0.00000 -0.00015 -0.00015 -2.64825 D19 1.41680 0.00000 0.00000 0.00000 0.00000 1.41680 D20 1.86257 0.00000 0.00000 0.00009 0.00009 1.86265 D21 1.85414 0.00000 0.00000 0.00020 0.00020 1.85434 D22 2.37127 0.00000 0.00000 0.00003 0.00003 2.37130 D23 2.76332 0.00000 0.00000 0.00007 0.00007 2.76338 D24 2.64798 0.00000 0.00000 0.00027 0.00027 2.64825 D25 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D26 -2.21838 0.00000 0.00000 0.00024 0.00024 -2.21814 D27 -1.77261 0.00000 0.00000 0.00033 0.00033 -1.77228 D28 -1.78104 0.00000 0.00000 0.00044 0.00044 -1.78060 D29 -1.26391 0.00000 0.00000 0.00027 0.00027 -1.26363 D30 -0.87186 0.00000 0.00000 0.00031 0.00031 -0.87156 D31 -1.86282 0.00000 0.00000 0.00017 0.00017 -1.86266 D32 1.77229 0.00000 0.00000 -0.00001 -0.00001 1.77228 D33 -0.44599 0.00000 0.00000 0.00013 0.00013 -0.44586 D34 -0.00022 0.00000 0.00000 0.00022 0.00022 0.00000 D35 -0.00865 0.00000 0.00000 0.00033 0.00033 -0.00832 D36 0.50848 0.00000 0.00000 0.00016 0.00016 0.50865 D37 0.90053 0.00000 0.00000 0.00020 0.00020 0.90073 D38 -1.41692 0.00000 0.00000 0.00013 0.00013 -1.41680 D39 2.21819 0.00000 0.00000 -0.00005 -0.00005 2.21814 D40 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D41 0.44567 0.00000 0.00000 0.00018 0.00018 0.44586 D42 0.43725 0.00000 0.00000 0.00029 0.00029 0.43754 D43 0.95438 0.00000 0.00000 0.00012 0.00012 0.95450 D44 1.34642 0.00000 0.00000 0.00016 0.00016 1.34658 D45 -1.85461 0.00000 0.00000 0.00027 0.00027 -1.85434 D46 1.78050 0.00000 0.00000 0.00009 0.00009 1.78060 D47 -0.43778 0.00000 0.00000 0.00024 0.00024 -0.43754 D48 0.00799 0.00000 0.00000 0.00033 0.00033 0.00832 D49 -0.00044 0.00000 0.00000 0.00044 0.00044 0.00000 D50 0.51670 0.00000 0.00000 0.00027 0.00027 0.51696 D51 0.90874 0.00000 0.00000 0.00030 0.00030 0.90904 D52 -2.37144 0.00000 0.00000 0.00013 0.00013 -2.37130 D53 1.26368 0.00000 0.00000 -0.00005 -0.00005 1.26363 D54 -0.95461 0.00000 0.00000 0.00010 0.00010 -0.95450 D55 -0.50884 0.00000 0.00000 0.00019 0.00019 -0.50865 D56 -0.51726 0.00000 0.00000 0.00030 0.00030 -0.51696 D57 -0.00013 0.00000 0.00000 0.00013 0.00013 0.00000 D58 0.39191 0.00000 0.00000 0.00017 0.00017 0.39208 D59 -2.76355 0.00000 0.00000 0.00017 0.00017 -2.76338 D60 0.87156 0.00000 0.00000 0.00000 0.00000 0.87156 D61 -1.34672 0.00000 0.00000 0.00014 0.00014 -1.34658 D62 -0.90096 0.00000 0.00000 0.00023 0.00023 -0.90073 D63 -0.90938 0.00000 0.00000 0.00034 0.00034 -0.90904 D64 -0.39225 0.00000 0.00000 0.00017 0.00017 -0.39208 D65 -0.00021 0.00000 0.00000 0.00021 0.00021 0.00000 D66 -1.87094 0.00000 0.00000 -0.00018 -0.00018 -1.87111 D67 0.31492 0.00000 0.00000 -0.00021 -0.00021 0.31470 D68 2.31161 0.00000 0.00000 -0.00021 -0.00021 2.31140 D69 -1.78572 0.00000 0.00000 -0.00024 -0.00024 -1.78596 D70 0.00018 0.00000 0.00000 -0.00018 -0.00018 0.00000 D71 2.18604 0.00000 0.00000 -0.00022 -0.00022 2.18582 D72 2.71330 0.00000 0.00000 -0.00002 -0.00002 2.71327 D73 -1.38403 0.00000 0.00000 -0.00006 -0.00006 -1.38409 D74 1.59800 0.00000 0.00000 -0.00002 -0.00002 1.59798 D75 -2.49933 0.00000 0.00000 -0.00006 -0.00006 -2.49939 D76 1.73778 0.00000 0.00000 0.00002 0.00002 1.73780 D77 -2.35955 0.00000 0.00000 -0.00002 -0.00002 -2.35957 D78 0.53831 0.00000 0.00000 -0.00068 -0.00068 0.53762 D79 -2.00212 0.00001 0.00000 -0.00026 -0.00026 -2.00238 D80 2.54066 0.00000 0.00000 -0.00066 -0.00066 2.54000 D81 0.00024 0.00000 0.00000 -0.00023 -0.00023 0.00000 D82 0.98714 0.00000 0.00000 -0.00053 -0.00053 0.98661 D83 -1.55328 0.00000 0.00000 -0.00010 -0.00010 -1.55339 D84 -0.10242 0.00000 0.00000 -0.00054 -0.00054 -0.10296 D85 -2.64285 0.00000 0.00000 -0.00012 -0.00012 -2.64297 D86 -2.01147 0.00000 0.00000 -0.00012 -0.00012 -2.01159 D87 -3.12588 0.00000 0.00000 0.00010 0.00010 -3.12578 D88 -0.44436 0.00000 0.00000 0.00027 0.00027 -0.44409 D89 1.63390 0.00000 0.00000 0.00007 0.00007 1.63397 D90 1.20242 0.00000 0.00000 0.00012 0.00012 1.20254 D91 0.79730 0.00000 0.00000 0.00009 0.00009 0.79739 D92 1.26746 0.00000 0.00000 0.00028 0.00028 1.26774 D93 0.72687 0.00000 0.00000 0.00032 0.00032 0.72719 D94 0.00559 0.00000 0.00000 0.00007 0.00007 0.00566 D95 2.68711 0.00000 0.00000 0.00024 0.00024 2.68735 D96 -1.51782 0.00000 0.00000 0.00004 0.00004 -1.51778 D97 -1.94930 0.00000 0.00000 0.00009 0.00009 -1.94921 D98 -2.35442 0.00000 0.00000 0.00006 0.00006 -2.35436 D99 -1.88425 0.00001 0.00000 0.00025 0.00025 -1.88401 D100 -2.42485 0.00001 0.00000 0.00029 0.00029 -2.42456 D101 -0.00906 0.00000 0.00000 -0.00014 -0.00014 -0.00921 D102 3.12452 0.00000 0.00000 -0.00017 -0.00017 3.12435 D103 0.00018 0.00000 0.00000 -0.00018 -0.00018 0.00000 D104 -2.18569 0.00000 0.00000 -0.00013 -0.00013 -2.18582 D105 1.87133 0.00000 0.00000 -0.00021 -0.00021 1.87111 D106 -0.31454 0.00000 0.00000 -0.00016 -0.00016 -0.31470 D107 -2.31120 0.00000 0.00000 -0.00021 -0.00021 -2.31140 D108 1.78612 0.00000 0.00000 -0.00016 -0.00016 1.78596 D109 -2.71330 0.00000 0.00000 0.00003 0.00003 -2.71327 D110 1.38402 0.00000 0.00000 0.00008 0.00008 1.38409 D111 -1.59798 0.00000 0.00000 0.00000 0.00000 -1.59798 D112 2.49934 0.00000 0.00000 0.00005 0.00005 2.49939 D113 -1.73784 0.00000 0.00000 0.00005 0.00005 -1.73780 D114 2.35947 0.00000 0.00000 0.00010 0.00010 2.35957 D115 0.00024 0.00000 0.00000 -0.00023 -0.00023 0.00000 D116 -2.53938 0.00000 0.00000 -0.00062 -0.00062 -2.54000 D117 2.00276 -0.00001 0.00000 -0.00037 -0.00037 2.00238 D118 -0.53686 0.00000 0.00000 -0.00076 -0.00076 -0.53762 D119 1.55349 0.00000 0.00000 -0.00010 -0.00010 1.55339 D120 -0.98613 0.00000 0.00000 -0.00049 -0.00049 -0.98661 D121 2.64307 0.00000 0.00000 -0.00010 -0.00010 2.64297 D122 0.10345 0.00000 0.00000 -0.00048 -0.00048 0.10297 D123 2.01178 0.00000 0.00000 -0.00019 -0.00019 2.01159 D124 -1.19964 0.00000 0.00000 0.00004 0.00004 -1.19960 D125 1.77240 0.00000 0.00000 0.00002 0.00002 1.77242 D126 -2.95362 0.00000 0.00000 0.00004 0.00004 -2.95357 D127 0.01842 0.00000 0.00000 0.00003 0.00003 0.01845 D128 0.58789 0.00000 0.00000 -0.00012 -0.00012 0.58778 D129 -2.72325 0.00000 0.00000 -0.00013 -0.00013 -2.72339 D130 1.54498 0.00000 0.00000 -0.00014 -0.00014 1.54484 D131 -2.72206 0.00000 0.00000 -0.00009 -0.00009 -2.72214 D132 -0.56212 0.00000 0.00000 -0.00008 -0.00008 -0.56220 D133 -1.21106 0.00000 0.00000 -0.00029 -0.00029 -1.21134 D134 0.80509 0.00000 0.00000 -0.00023 -0.00023 0.80486 D135 2.96503 0.00000 0.00000 -0.00023 -0.00023 2.96480 D136 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D137 -0.80985 0.00000 0.00000 -0.00001 -0.00001 -0.80986 D138 2.16291 0.00000 0.00000 -0.00003 -0.00003 2.16288 D139 0.80969 0.00000 0.00000 0.00017 0.00017 0.80986 D140 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D141 2.97269 0.00000 0.00000 0.00004 0.00004 2.97273 D142 -2.16306 0.00000 0.00000 0.00018 0.00018 -2.16288 D143 -2.97281 0.00000 0.00000 0.00008 0.00008 -2.97273 D144 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D145 1.19943 0.00000 0.00000 0.00017 0.00017 1.19960 D146 2.95361 0.00000 0.00000 -0.00004 -0.00004 2.95357 D147 -0.58795 0.00000 0.00000 0.00018 0.00018 -0.58778 D148 -1.77261 0.00000 0.00000 0.00019 0.00019 -1.77242 D149 -0.01843 0.00000 0.00000 -0.00002 -0.00002 -0.01845 D150 2.72319 0.00000 0.00000 0.00019 0.00019 2.72339 D151 0.56256 0.00000 0.00000 -0.00035 -0.00035 0.56220 D152 2.72251 0.00000 0.00000 -0.00036 -0.00036 2.72214 D153 -1.54450 0.00000 0.00000 -0.00034 -0.00034 -1.54484 D154 -2.96465 0.00000 0.00000 -0.00015 -0.00015 -2.96480 D155 -0.80470 0.00000 0.00000 -0.00016 -0.00016 -0.80486 D156 1.21148 0.00000 0.00000 -0.00013 -0.00013 1.21134 D157 -0.00012 0.00000 0.00000 0.00012 0.00012 0.00000 D158 -0.32964 0.00000 0.00000 0.00019 0.00019 -0.32945 D159 0.82509 0.00000 0.00000 0.00024 0.00024 0.82533 D160 -1.33616 0.00000 0.00000 0.00025 0.00025 -1.33591 D161 2.91612 0.00000 0.00000 0.00024 0.00024 2.91636 D162 0.32929 0.00000 0.00000 0.00016 0.00016 0.32945 D163 -0.00023 0.00000 0.00000 0.00023 0.00023 0.00000 D164 1.15450 0.00000 0.00000 0.00028 0.00028 1.15478 D165 -1.00675 0.00000 0.00000 0.00029 0.00029 -1.00647 D166 -3.03766 0.00000 0.00000 0.00028 0.00028 -3.03737 D167 -0.82550 0.00000 0.00000 0.00017 0.00017 -0.82533 D168 -1.15503 0.00000 0.00000 0.00025 0.00025 -1.15478 D169 -0.00029 0.00000 0.00000 0.00029 0.00029 0.00000 D170 -2.16155 0.00000 0.00000 0.00030 0.00030 -2.16125 D171 2.09074 0.00000 0.00000 0.00029 0.00029 2.09103 D172 -2.91657 0.00000 0.00000 0.00021 0.00021 -2.91637 D173 3.03709 0.00000 0.00000 0.00028 0.00028 3.03737 D174 -2.09136 0.00000 0.00000 0.00033 0.00033 -2.09103 D175 2.03057 0.00000 0.00000 0.00034 0.00034 2.03091 D176 -0.00033 0.00000 0.00000 0.00033 0.00033 0.00000 D177 1.33573 0.00000 0.00000 0.00019 0.00019 1.33591 D178 1.00621 0.00000 0.00000 0.00026 0.00026 1.00647 D179 2.16094 0.00000 0.00000 0.00030 0.00030 2.16125 D180 -0.00031 0.00000 0.00000 0.00031 0.00031 0.00000 D181 -2.03121 0.00000 0.00000 0.00031 0.00031 -2.03091 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000650 0.001800 YES RMS Displacement 0.000120 0.001200 YES Predicted change in Energy=-8.971154D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4892 -DE/DX = 0.0 ! ! R2 R(1,8) 1.2206 -DE/DX = 0.0 ! ! R3 R(1,9) 1.409 -DE/DX = 0.0 ! ! R4 R(2,3) 1.0929 -DE/DX = 0.0 ! ! R5 R(2,5) 1.4085 -DE/DX = 0.0 ! ! R6 R(2,10) 2.1623 -DE/DX = 0.0 ! ! R7 R(2,11) 2.7064 -DE/DX = 0.0 ! ! R8 R(2,14) 2.5608 -DE/DX = 0.0 ! ! R9 R(2,18) 2.7278 -DE/DX = 0.0 ! ! R10 R(2,20) 2.7211 -DE/DX = 0.0 ! ! R11 R(3,10) 2.3994 -DE/DX = 0.0 ! ! R12 R(3,18) 2.6659 -DE/DX = 0.0 ! ! R13 R(4,5) 1.4892 -DE/DX = 0.0 ! ! R14 R(4,7) 1.2206 -DE/DX = 0.0 ! ! R15 R(4,9) 1.409 -DE/DX = 0.0 ! ! R16 R(5,6) 1.0929 -DE/DX = 0.0 ! ! R17 R(5,12) 2.7065 -DE/DX = 0.0 ! ! R18 R(5,13) 2.1623 -DE/DX = 0.0 ! ! R19 R(5,17) 2.5608 -DE/DX = 0.0 ! ! R20 R(5,21) 2.7278 -DE/DX = 0.0 ! ! R21 R(5,22) 2.7215 -DE/DX = 0.0 ! ! R22 R(6,13) 2.3994 -DE/DX = 0.0 ! ! R23 R(6,21) 2.6658 -DE/DX = 0.0 ! ! R24 R(10,11) 1.393 -DE/DX = 0.0 ! ! R25 R(10,14) 1.1024 -DE/DX = 0.0 ! ! R26 R(10,18) 1.4905 -DE/DX = 0.0 ! ! R27 R(11,12) 1.3972 -DE/DX = 0.0 ! ! R28 R(11,15) 1.1006 -DE/DX = 0.0 ! ! R29 R(12,13) 1.393 -DE/DX = 0.0 ! ! R30 R(12,16) 1.1006 -DE/DX = 0.0 ! ! R31 R(13,17) 1.1024 -DE/DX = 0.0 ! ! R32 R(13,21) 1.4905 -DE/DX = 0.0 ! ! R33 R(18,19) 1.1261 -DE/DX = 0.0 ! ! R34 R(18,20) 1.1224 -DE/DX = 0.0 ! ! R35 R(18,21) 1.523 -DE/DX = 0.0 ! ! R36 R(21,22) 1.1224 -DE/DX = 0.0 ! ! R37 R(21,23) 1.1261 -DE/DX = 0.0 ! ! A1 A(2,1,8) 134.7625 -DE/DX = 0.0 ! ! A2 A(2,1,9) 109.0165 -DE/DX = 0.0 ! ! A3 A(8,1,9) 116.2188 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.5051 -DE/DX = 0.0 ! ! A5 A(1,2,5) 106.9995 -DE/DX = 0.0 ! ! A6 A(1,2,10) 100.0295 -DE/DX = 0.0 ! ! A7 A(1,2,11) 81.6047 -DE/DX = 0.0 ! ! A8 A(1,2,14) 89.8744 -DE/DX = 0.0 ! ! A9 A(1,2,18) 132.8566 -DE/DX = 0.0 ! ! A10 A(1,2,20) 146.0852 -DE/DX = 0.0 ! ! A11 A(3,2,5) 126.1457 -DE/DX = 0.0 ! ! A12 A(3,2,11) 119.2278 -DE/DX = 0.0 ! ! A13 A(3,2,14) 73.8965 -DE/DX = 0.0 ! ! A14 A(3,2,20) 52.5443 -DE/DX = 0.0 ! ! A15 A(5,2,10) 107.5748 -DE/DX = 0.0 ! ! A16 A(5,2,11) 89.8834 -DE/DX = 0.0 ! ! A17 A(5,2,14) 132.8011 -DE/DX = 0.0 ! ! A18 A(5,2,18) 91.1961 -DE/DX = 0.0 ! ! A19 A(5,2,20) 99.2966 -DE/DX = 0.0 ! ! A20 A(10,2,20) 50.7245 -DE/DX = 0.0 ! ! A21 A(11,2,14) 48.458 -DE/DX = 0.0 ! ! A22 A(11,2,18) 54.7013 -DE/DX = 0.0 ! ! A23 A(11,2,20) 77.347 -DE/DX = 0.0 ! ! A24 A(14,2,18) 49.3127 -DE/DX = 0.0 ! ! A25 A(14,2,20) 56.3054 -DE/DX = 0.0 ! ! A26 A(5,4,7) 134.7626 -DE/DX = 0.0 ! ! A27 A(5,4,9) 109.0163 -DE/DX = 0.0 ! ! A28 A(7,4,9) 116.2189 -DE/DX = 0.0 ! ! A29 A(2,5,4) 107.0 -DE/DX = 0.0 ! ! A30 A(2,5,6) 126.1449 -DE/DX = 0.0 ! ! A31 A(2,5,12) 89.8789 -DE/DX = 0.0 ! ! A32 A(2,5,13) 107.5793 -DE/DX = 0.0 ! ! A33 A(2,5,17) 132.8058 -DE/DX = 0.0 ! ! A34 A(2,5,21) 91.2095 -DE/DX = 0.0 ! ! A35 A(2,5,22) 99.3197 -DE/DX = 0.0 ! ! A36 A(4,5,6) 120.5069 -DE/DX = 0.0 ! ! A37 A(4,5,12) 81.6025 -DE/DX = 0.0 ! ! A38 A(4,5,13) 100.0179 -DE/DX = 0.0 ! ! A39 A(4,5,17) 89.8565 -DE/DX = 0.0 ! ! A40 A(4,5,21) 132.8456 -DE/DX = 0.0 ! ! A41 A(4,5,22) 146.0606 -DE/DX = 0.0 ! ! A42 A(6,5,12) 119.2311 -DE/DX = 0.0 ! ! A43 A(6,5,17) 73.9062 -DE/DX = 0.0 ! ! A44 A(6,5,22) 52.5345 -DE/DX = 0.0 ! ! A45 A(12,5,17) 48.4578 -DE/DX = 0.0 ! ! A46 A(12,5,21) 54.6996 -DE/DX = 0.0 ! ! A47 A(12,5,22) 77.3423 -DE/DX = 0.0 ! ! A48 A(13,5,22) 50.7195 -DE/DX = 0.0 ! ! A49 A(17,5,21) 49.3129 -DE/DX = 0.0 ! ! A50 A(17,5,22) 56.2995 -DE/DX = 0.0 ! ! A51 A(1,9,4) 107.965 -DE/DX = 0.0 ! ! A52 A(3,10,11) 123.7148 -DE/DX = 0.0 ! ! A53 A(3,10,14) 81.6029 -DE/DX = 0.0 ! ! A54 A(11,10,14) 119.9717 -DE/DX = 0.0 ! ! A55 A(11,10,18) 119.9217 -DE/DX = 0.0 ! ! A56 A(14,10,18) 116.2549 -DE/DX = 0.0 ! ! A57 A(2,11,12) 90.1187 -DE/DX = 0.0 ! ! A58 A(2,11,15) 118.7327 -DE/DX = 0.0 ! ! A59 A(10,11,12) 118.2156 -DE/DX = 0.0 ! ! A60 A(10,11,15) 120.7318 -DE/DX = 0.0 ! ! A61 A(12,11,15) 120.329 -DE/DX = 0.0 ! ! A62 A(5,12,11) 90.119 -DE/DX = 0.0 ! ! A63 A(5,12,16) 118.7343 -DE/DX = 0.0 ! ! A64 A(11,12,13) 118.2149 -DE/DX = 0.0 ! ! A65 A(11,12,16) 120.3289 -DE/DX = 0.0 ! ! A66 A(13,12,16) 120.7326 -DE/DX = 0.0 ! ! A67 A(6,13,12) 123.7182 -DE/DX = 0.0 ! ! A68 A(6,13,17) 81.6093 -DE/DX = 0.0 ! ! A69 A(12,13,17) 119.9722 -DE/DX = 0.0 ! ! A70 A(12,13,21) 119.9188 -DE/DX = 0.0 ! ! A71 A(17,13,21) 116.2562 -DE/DX = 0.0 ! ! A72 A(2,18,19) 158.0985 -DE/DX = 0.0 ! ! A73 A(2,18,21) 88.8044 -DE/DX = 0.0 ! ! A74 A(3,18,19) 147.6383 -DE/DX = 0.0 ! ! A75 A(3,18,20) 55.5532 -DE/DX = 0.0 ! ! A76 A(3,18,21) 102.7407 -DE/DX = 0.0 ! ! A77 A(10,18,19) 107.4569 -DE/DX = 0.0 ! ! A78 A(10,18,20) 110.0824 -DE/DX = 0.0 ! ! A79 A(10,18,21) 113.5584 -DE/DX = 0.0 ! ! A80 A(19,18,20) 106.4359 -DE/DX = 0.0 ! ! A81 A(19,18,21) 109.0811 -DE/DX = 0.0 ! ! A82 A(20,18,21) 109.9455 -DE/DX = 0.0 ! ! A83 A(5,21,18) 88.7901 -DE/DX = 0.0 ! ! A84 A(5,21,23) 158.1044 -DE/DX = 0.0 ! ! A85 A(6,21,18) 102.7173 -DE/DX = 0.0 ! ! A86 A(6,21,22) 55.5639 -DE/DX = 0.0 ! ! A87 A(6,21,23) 147.6634 -DE/DX = 0.0 ! ! A88 A(13,21,18) 113.5576 -DE/DX = 0.0 ! ! A89 A(13,21,22) 110.0836 -DE/DX = 0.0 ! ! A90 A(13,21,23) 107.456 -DE/DX = 0.0 ! ! A91 A(18,21,22) 109.9458 -DE/DX = 0.0 ! ! A92 A(18,21,23) 109.0801 -DE/DX = 0.0 ! ! A93 A(22,21,23) 106.4371 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 25.4653 -DE/DX = 0.0 ! ! D2 D(8,1,2,5) 179.1023 -DE/DX = 0.0 ! ! D3 D(8,1,2,10) -68.891 -DE/DX = 0.0 ! ! D4 D(8,1,2,11) -93.6072 -DE/DX = 0.0 ! ! D5 D(8,1,2,14) -45.6766 -DE/DX = 0.0 ! ! D6 D(8,1,2,18) -72.6312 -DE/DX = 0.0 ! ! D7 D(8,1,2,20) -41.6565 -DE/DX = 0.0 ! ! D8 D(9,1,2,3) -153.9545 -DE/DX = 0.0 ! ! D9 D(9,1,2,5) -0.3175 -DE/DX = 0.0 ! ! D10 D(9,1,2,10) 111.6892 -DE/DX = 0.0 ! ! D11 D(9,1,2,11) 86.9731 -DE/DX = 0.0 ! ! D12 D(9,1,2,14) 134.9037 -DE/DX = 0.0 ! ! D13 D(9,1,2,18) 107.9491 -DE/DX = 0.0 ! ! D14 D(9,1,2,20) 138.9237 -DE/DX = 0.0 ! ! D15 D(2,1,9,4) 0.5182 -DE/DX = 0.0 ! ! D16 D(8,1,9,4) -179.0225 -DE/DX = 0.0 ! ! D17 D(1,2,5,4) -0.0018 -DE/DX = 0.0 ! ! D18 D(1,2,5,6) -151.7251 -DE/DX = 0.0 ! ! D19 D(1,2,5,12) 81.1766 -DE/DX = 0.0 ! ! D20 D(1,2,5,13) 106.7172 -DE/DX = 0.0 ! ! D21 D(1,2,5,17) 106.2344 -DE/DX = 0.0 ! ! D22 D(1,2,5,21) 135.864 -DE/DX = 0.0 ! ! D23 D(1,2,5,22) 158.3263 -DE/DX = 0.0 ! ! D24 D(3,2,5,4) 151.7178 -DE/DX = 0.0 ! ! D25 D(3,2,5,6) -0.0055 -DE/DX = 0.0 ! ! D26 D(3,2,5,12) -127.1038 -DE/DX = 0.0 ! ! D27 D(3,2,5,13) -101.5632 -DE/DX = 0.0 ! ! D28 D(3,2,5,17) -102.046 -DE/DX = 0.0 ! ! D29 D(3,2,5,21) -72.4164 -DE/DX = 0.0 ! ! D30 D(3,2,5,22) -49.9541 -DE/DX = 0.0 ! ! D31 D(10,2,5,4) -106.7318 -DE/DX = 0.0 ! ! D32 D(10,2,5,6) 101.5449 -DE/DX = 0.0 ! ! D33 D(10,2,5,12) -25.5534 -DE/DX = 0.0 ! ! D34 D(10,2,5,13) -0.0128 -DE/DX = 0.0 ! ! D35 D(10,2,5,17) -0.4956 -DE/DX = 0.0 ! ! D36 D(10,2,5,21) 29.134 -DE/DX = 0.0 ! ! D37 D(10,2,5,22) 51.5963 -DE/DX = 0.0 ! ! D38 D(11,2,5,4) -81.1838 -DE/DX = 0.0 ! ! D39 D(11,2,5,6) 127.0929 -DE/DX = 0.0 ! ! D40 D(11,2,5,12) -0.0054 -DE/DX = 0.0 ! ! D41 D(11,2,5,13) 25.5352 -DE/DX = 0.0 ! ! D42 D(11,2,5,17) 25.0523 -DE/DX = 0.0 ! ! D43 D(11,2,5,21) 54.6819 -DE/DX = 0.0 ! ! D44 D(11,2,5,22) 77.1443 -DE/DX = 0.0 ! ! D45 D(14,2,5,4) -106.2613 -DE/DX = 0.0 ! ! D46 D(14,2,5,6) 102.0154 -DE/DX = 0.0 ! ! D47 D(14,2,5,12) -25.0829 -DE/DX = 0.0 ! ! D48 D(14,2,5,13) 0.4577 -DE/DX = 0.0 ! ! D49 D(14,2,5,17) -0.0251 -DE/DX = 0.0 ! ! D50 D(14,2,5,21) 29.6045 -DE/DX = 0.0 ! ! D51 D(14,2,5,22) 52.0668 -DE/DX = 0.0 ! ! D52 D(18,2,5,4) -135.8732 -DE/DX = 0.0 ! ! D53 D(18,2,5,6) 72.4034 -DE/DX = 0.0 ! ! D54 D(18,2,5,12) -54.6949 -DE/DX = 0.0 ! ! D55 D(18,2,5,13) -29.1542 -DE/DX = 0.0 ! ! D56 D(18,2,5,17) -29.6371 -DE/DX = 0.0 ! ! D57 D(18,2,5,21) -0.0075 -DE/DX = 0.0 ! ! D58 D(18,2,5,22) 22.4548 -DE/DX = 0.0 ! ! D59 D(20,2,5,4) -158.34 -DE/DX = 0.0 ! ! D60 D(20,2,5,6) 49.9367 -DE/DX = 0.0 ! ! D61 D(20,2,5,12) -77.1616 -DE/DX = 0.0 ! ! D62 D(20,2,5,13) -51.621 -DE/DX = 0.0 ! ! D63 D(20,2,5,17) -52.1038 -DE/DX = 0.0 ! ! D64 D(20,2,5,21) -22.4743 -DE/DX = 0.0 ! ! D65 D(20,2,5,22) -0.0119 -DE/DX = 0.0 ! ! D66 D(1,2,11,12) -107.1969 -DE/DX = 0.0 ! ! D67 D(1,2,11,15) 18.0434 -DE/DX = 0.0 ! ! D68 D(3,2,11,12) 132.4456 -DE/DX = 0.0 ! ! D69 D(3,2,11,15) -102.3141 -DE/DX = 0.0 ! ! D70 D(5,2,11,12) 0.0105 -DE/DX = 0.0 ! ! D71 D(5,2,11,15) 125.2509 -DE/DX = 0.0 ! ! D72 D(14,2,11,12) 155.4604 -DE/DX = 0.0 ! ! D73 D(14,2,11,15) -79.2992 -DE/DX = 0.0 ! ! D74 D(18,2,11,12) 91.5586 -DE/DX = 0.0 ! ! D75 D(18,2,11,15) -143.201 -DE/DX = 0.0 ! ! D76 D(20,2,11,12) 99.5672 -DE/DX = 0.0 ! ! D77 D(20,2,11,15) -135.1924 -DE/DX = 0.0 ! ! D78 D(1,2,18,19) 30.8426 -DE/DX = 0.0 ! ! D79 D(1,2,18,21) -114.7129 -DE/DX = 0.0 ! ! D80 D(5,2,18,19) 145.5691 -DE/DX = 0.0 ! ! D81 D(5,2,18,21) 0.0135 -DE/DX = 0.0 ! ! D82 D(11,2,18,19) 56.5589 -DE/DX = 0.0 ! ! D83 D(11,2,18,21) -88.9966 -DE/DX = 0.0 ! ! D84 D(14,2,18,19) -5.8684 -DE/DX = 0.0 ! ! D85 D(14,2,18,21) -151.424 -DE/DX = 0.0 ! ! D86 D(2,3,10,18) -115.2487 -DE/DX = 0.0 ! ! D87 D(7,4,5,2) -179.0995 -DE/DX = 0.0 ! ! D88 D(7,4,5,6) -25.4598 -DE/DX = 0.0 ! ! D89 D(7,4,5,12) 93.6155 -DE/DX = 0.0 ! ! D90 D(7,4,5,13) 68.8933 -DE/DX = 0.0 ! ! D91 D(7,4,5,17) 45.6818 -DE/DX = 0.0 ! ! D92 D(7,4,5,21) 72.6202 -DE/DX = 0.0 ! ! D93 D(7,4,5,22) 41.6466 -DE/DX = 0.0 ! ! D94 D(9,4,5,2) 0.3205 -DE/DX = 0.0 ! ! D95 D(9,4,5,6) 153.9601 -DE/DX = 0.0 ! ! D96 D(9,4,5,12) -86.9646 -DE/DX = 0.0 ! ! D97 D(9,4,5,13) -111.6867 -DE/DX = 0.0 ! ! D98 D(9,4,5,17) -134.8982 -DE/DX = 0.0 ! ! D99 D(9,4,5,21) -107.9598 -DE/DX = 0.0 ! ! D100 D(9,4,5,22) -138.9334 -DE/DX = 0.0 ! ! D101 D(5,4,9,1) -0.5193 -DE/DX = 0.0 ! ! D102 D(7,4,9,1) 179.0216 -DE/DX = 0.0 ! ! D103 D(2,5,12,11) 0.0105 -DE/DX = 0.0 ! ! D104 D(2,5,12,16) -125.2305 -DE/DX = 0.0 ! ! D105 D(4,5,12,11) 107.2192 -DE/DX = 0.0 ! ! D106 D(4,5,12,16) -18.0219 -DE/DX = 0.0 ! ! D107 D(6,5,12,11) -132.4219 -DE/DX = 0.0 ! ! D108 D(6,5,12,16) 102.3371 -DE/DX = 0.0 ! ! D109 D(17,5,12,11) -155.4605 -DE/DX = 0.0 ! ! D110 D(17,5,12,16) 79.2984 -DE/DX = 0.0 ! ! D111 D(21,5,12,11) -91.5573 -DE/DX = 0.0 ! ! D112 D(21,5,12,16) 143.2017 -DE/DX = 0.0 ! ! D113 D(22,5,12,11) -99.5711 -DE/DX = 0.0 ! ! D114 D(22,5,12,16) 135.1879 -DE/DX = 0.0 ! ! D115 D(2,5,21,18) 0.0135 -DE/DX = 0.0 ! ! D116 D(2,5,21,23) -145.4959 -DE/DX = 0.0 ! ! D117 D(4,5,21,18) 114.7494 -DE/DX = 0.0 ! ! D118 D(4,5,21,23) -30.7599 -DE/DX = 0.0 ! ! D119 D(12,5,21,18) 89.0085 -DE/DX = 0.0 ! ! D120 D(12,5,21,23) -56.5008 -DE/DX = 0.0 ! ! D121 D(17,5,21,18) 151.4365 -DE/DX = 0.0 ! ! D122 D(17,5,21,23) 5.9272 -DE/DX = 0.0 ! ! D123 D(5,6,13,21) 115.2662 -DE/DX = 0.0 ! ! D124 D(3,10,11,12) -68.7343 -DE/DX = 0.0 ! ! D125 D(3,10,11,15) 101.5511 -DE/DX = 0.0 ! ! D126 D(14,10,11,12) -169.2298 -DE/DX = 0.0 ! ! D127 D(14,10,11,15) 1.0555 -DE/DX = 0.0 ! ! D128 D(18,10,11,12) 33.6838 -DE/DX = 0.0 ! ! D129 D(18,10,11,15) -156.0309 -DE/DX = 0.0 ! ! D130 D(11,10,18,19) 88.5209 -DE/DX = 0.0 ! ! D131 D(11,10,18,20) -155.9624 -DE/DX = 0.0 ! ! D132 D(11,10,18,21) -32.2073 -DE/DX = 0.0 ! ! D133 D(14,10,18,19) -69.3884 -DE/DX = 0.0 ! ! D134 D(14,10,18,20) 46.1284 -DE/DX = 0.0 ! ! D135 D(14,10,18,21) 169.8834 -DE/DX = 0.0 ! ! D136 D(2,11,12,5) -0.0055 -DE/DX = 0.0 ! ! D137 D(2,11,12,13) -46.4007 -DE/DX = 0.0 ! ! D138 D(2,11,12,16) 123.9254 -DE/DX = 0.0 ! ! D139 D(10,11,12,5) 46.3917 -DE/DX = 0.0 ! ! D140 D(10,11,12,13) -0.0035 -DE/DX = 0.0 ! ! D141 D(10,11,12,16) 170.3226 -DE/DX = 0.0 ! ! D142 D(15,11,12,5) -123.9342 -DE/DX = 0.0 ! ! D143 D(15,11,12,13) -170.3295 -DE/DX = 0.0 ! ! D144 D(15,11,12,16) -0.0034 -DE/DX = 0.0 ! ! D145 D(11,12,13,6) 68.7223 -DE/DX = 0.0 ! ! D146 D(11,12,13,17) 169.2296 -DE/DX = 0.0 ! ! D147 D(11,12,13,21) -33.6873 -DE/DX = 0.0 ! ! D148 D(16,12,13,6) -101.5631 -DE/DX = 0.0 ! ! D149 D(16,12,13,17) -1.0559 -DE/DX = 0.0 ! ! D150 D(16,12,13,21) 156.0273 -DE/DX = 0.0 ! ! D151 D(12,13,21,18) 32.2322 -DE/DX = 0.0 ! ! D152 D(12,13,21,22) 155.9882 -DE/DX = 0.0 ! ! D153 D(12,13,21,23) -88.4936 -DE/DX = 0.0 ! ! D154 D(17,13,21,18) -169.8618 -DE/DX = 0.0 ! ! D155 D(17,13,21,22) -46.1058 -DE/DX = 0.0 ! ! D156 D(17,13,21,23) 69.4124 -DE/DX = 0.0 ! ! D157 D(2,18,21,5) -0.007 -DE/DX = 0.0 ! ! D158 D(2,18,21,6) -18.8871 -DE/DX = 0.0 ! ! D159 D(2,18,21,13) 47.2744 -DE/DX = 0.0 ! ! D160 D(2,18,21,22) -76.5566 -DE/DX = 0.0 ! ! D161 D(2,18,21,23) 167.0814 -DE/DX = 0.0 ! ! D162 D(3,18,21,5) 18.8668 -DE/DX = 0.0 ! ! D163 D(3,18,21,6) -0.0134 -DE/DX = 0.0 ! ! D164 D(3,18,21,13) 66.1482 -DE/DX = 0.0 ! ! D165 D(3,18,21,22) -57.6828 -DE/DX = 0.0 ! ! D166 D(3,18,21,23) -174.0448 -DE/DX = 0.0 ! ! D167 D(10,18,21,5) -47.2979 -DE/DX = 0.0 ! ! D168 D(10,18,21,6) -66.1781 -DE/DX = 0.0 ! ! D169 D(10,18,21,13) -0.0166 -DE/DX = 0.0 ! ! D170 D(10,18,21,22) -123.8475 -DE/DX = 0.0 ! ! D171 D(10,18,21,23) 119.7904 -DE/DX = 0.0 ! ! D172 D(19,18,21,5) -167.1074 -DE/DX = 0.0 ! ! D173 D(19,18,21,6) 174.0125 -DE/DX = 0.0 ! ! D174 D(19,18,21,13) -119.826 -DE/DX = 0.0 ! ! D175 D(19,18,21,22) 116.343 -DE/DX = 0.0 ! ! D176 D(19,18,21,23) -0.019 -DE/DX = 0.0 ! ! D177 D(20,18,21,5) 76.5316 -DE/DX = 0.0 ! ! D178 D(20,18,21,6) 57.6515 -DE/DX = 0.0 ! ! D179 D(20,18,21,13) 123.813 -DE/DX = 0.0 ! ! D180 D(20,18,21,22) -0.018 -DE/DX = 0.0 ! ! D181 D(20,18,21,23) -116.38 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-272|Freq|RAM1|ZDO|C10H10O3|SJN09|15-Dec-2011|0||#N Geom= AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||Title Card Requ ired||0,1|C,1.4667804711,1.1394128385,-0.2588166804|C,0.2703949797,0.7 045686656,-1.0317180409|H,-0.155503912,1.34965353,-1.8043732982|C,1.46 64195111,-1.139847145,-0.2598992791|C,0.2701605336,-0.703887907,-1.032 3622816|H,-0.1560321458,-1.3481142129,-1.8055755672|O,1.9512557605,-2. 220023902,0.0366444955|O,1.9519499144,2.2191529356,0.0387690085|O,2.15 85244867,-0.0005428599,0.1963719508|C,-1.2990601345,1.3571328196,0.304 9252603|C,-0.8321600114,0.6981139106,1.4399427856|C,-0.8321793104,-0.6 991149377,1.4394551711|C,-1.2991715681,-1.3573148599,0.3039971159|H,-1 .149881286,2.4441987936,0.198827579|H,-0.3282982388,1.253605953,2.2455 124691|H,-0.3282853904,-1.2551816843,2.2446074671|H,-1.1500349767,-2.4 443089197,0.1971096948|C,-2.4042165531,0.7617092006,-0.4987073346|H,-3 .3751157449,1.1298694213,-0.0628775256|H,-2.363826574,1.1448351101,-1. 5529659546|C,-2.404411834,-0.7612654104,-0.4990502157|H,-2.3644508857, -1.1439346264,-1.5534926024|H,-3.3752687412,-1.1293541531,-0.063061327 4||Version=IA32W-G09RevB.01|State=1-A|HF=-0.0515048|RMSD=3.278e-010|RM SF=1.566e-005|ZeroPoint=0.1849986|Thermal=0.1951877|Dipole=-2.3107813, 0.0007281,-0.7387354|DipoleDeriv=1.1704297,0.0886539,0.0014622,0.36383 11,1.9195087,-0.1228317,0.6028134,0.0257056,0.2550755,-0.225679,-0.101 0441,-0.0465729,-0.5589545,-0.2171106,0.3512071,-0.4168519,0.1820922,- 0.0093656,0.042094,-0.0425021,0.0659052,-0.0131756,0.1395481,-0.101896 ,0.0013103,-0.0705574,0.1686973,1.1703537,-0.088465,0.0013862,-0.36418 16,1.9195637,0.1244289,0.6024471,-0.0242947,0.2551433,-0.2255527,0.101 0749,-0.0464908,0.5593253,-0.2168613,-0.3513887,-0.4163724,-0.1821475, -0.0098197,0.0421352,0.0424799,0.0659787,0.0132184,0.1393627,0.1018434 ,0.0013448,0.0705296,0.1688612,-0.6435498,0.331754,-0.037913,0.3961521 ,-1.1784937,-0.0374125,-0.2352147,0.1883906,-0.311045,-0.6437627,-0.33 18774,-0.0382254,-0.3960745,-1.1781052,0.0365823,-0.2356449,-0.189152, -0.3111933,-0.6050209,-0.0000792,-0.1386488,-0.0000354,-1.5209886,-0.0 005519,-0.2595857,-0.0005411,-0.3033397,0.1059082,-0.1444363,0.0691831 ,-0.0879882,-0.0330758,0.0194118,0.4854834,-0.1647363,-0.2721631,-0.38 65684,0.19427,0.0655392,0.4510495,-0.1775642,-0.2284045,-0.2116498,-0. 0332568,-0.002836,-0.3865951,-0.1942489,0.0654333,-0.4508939,-0.177638 5,0.2282794,-0.2119334,0.0331776,-0.0026687,0.105899,0.144389,0.069199 ,0.0876257,-0.0332302,-0.0192469,0.4855747,0.1647574,-0.2720749,0.0408 761,0.0193597,-0.0246015,-0.0516559,0.1971266,0.0008559,-0.0248741,-0. 019479,0.0564427,0.1488537,0.0166077,0.0131096,0.0090249,0.0976774,0.0 83846,-0.0276101,0.0763147,0.1958257,0.1488612,-0.0166272,0.0130995,-0 .0090085,0.0977894,-0.083918,-0.0276239,-0.0763795,0.1957153,0.0408896 ,-0.0193281,-0.0246087,0.0516853,0.1971181,-0.0007617,-0.0248404,0.019 5817,0.0564606,-0.0449401,0.0393254,-0.0404316,0.0257362,-0.0717925,0. 034029,-0.0136815,-0.00448,-0.0089871,0.0632768,-0.0050028,-0.0146681, -0.044411,0.0536192,-0.0042578,-0.0339047,0.0209316,0.0345993,0.031881 1,-0.010619,0.0184387,-0.0119049,0.0308098,-0.0151668,0.0041609,-0.009 2235,0.0455422,-0.0449094,-0.0392918,-0.0404212,-0.025681,-0.0717596,- 0.0340796,-0.0136825,0.0044633,-0.0089926,0.0318964,0.0106117,0.018447 2,0.0118858,0.0308019,0.015158,0.0041783,0.0092217,0.0455625,0.0632687 ,0.0049959,-0.0146774,0.0444306,0.0536174,0.0042745,-0.0338973,-0.0209 184,0.0345882|Polar=98.5739527,0.0021906,121.5915513,-0.9901701,0.0174 791,82.6454626|HyperPolar=789.9246652,-0.0067984,-82.2120198,0.070928, -296.5248719,-0.0485713,-15.1410286,112.8743199,-0.0195946,-4.8580791| PG=C01 [X(C10H10O3)]|NImag=1||0.57262616,0.33938367,1.18790883,0.25776 714,0.20426337,0.33784203,-0.18275992,-0.05288936,-0.07826088,0.391777 60,-0.04616722,-0.06839413,-0.00858327,0.01086420,0.71192233,-0.089114 31,-0.03020717,-0.12773383,0.27891413,-0.17191929,0.38332770,-0.012464 34,0.00850210,-0.02029037,-0.06670731,0.05199056,-0.08667691,0.0901554 9,0.00025946,0.00769731,-0.00423143,0.06450435,-0.13366909,0.12194322, -0.07322416,0.15797929,-0.01213284,0.00758537,-0.01303484,-0.09572024, 0.13565710,-0.17159433,0.09629445,-0.13638568,0.19939357,0.04058785,-0 .02662455,0.02961075,-0.02130838,0.04321275,-0.01396357,0.00062170,-0. 00118075,-0.00334544,0.57242136,0.02653272,-0.15690245,0.02004103,0.04 390293,-0.05777882,0.02698058,-0.00207791,-0.00386342,-0.00138404,-0.3 3943862,1.18850976,0.02962900,-0.02021376,0.01419005,-0.02554895,0.042 79173,0.00530313,-0.00288678,0.00015399,0.00048991,0.25737574,-0.20352 721,0.33744410,-0.02133700,-0.04388954,-0.02560037,-0.08257598,0.04830 890,0.01780378,0.00911021,0.01054110,-0.00417715,-0.18273137,0.0530018 4,-0.07821451,0.39181422,-0.04321331,-0.05768492,-0.04283738,-0.048440 12,-0.37485249,0.05896637,0.01322220,-0.02877819,-0.00543509,0.0462933 7,-0.06846272,0.00865853,-0.01099686,0.71160429,-0.01401247,-0.0270352 2,0.00523761,0.01775108,-0.05923534,-0.09475112,-0.00524260,0.02154094 ,0.00595704,-0.08907007,0.03029059,-0.12768732,0.27897161,0.17213259,0 .38360673,0.00062292,0.00207913,-0.00288550,0.00910263,-0.01322728,-0. 00526022,-0.00109891,0.00030404,0.00127460,-0.01246907,-0.00847740,-0. 02029527,-0.06676781,-0.05194549,-0.08677465,0.09022021,0.00118240,-0. 00386590,-0.00015707,-0.01055167,-0.02875471,-0.02156964,-0.00030479,0 .00014475,0.00039414,-0.00024103,0.00770297,0.00425762,-0.06444916,-0. 13339152,-0.12187021,0.07317118,0.15767706,-0.00334413,0.00138116,0.00 049192,-0.00418628,0.00540275,0.00594098,0.00127432,-0.00039391,-0.000 60062,-0.01213467,-0.00756118,-0.01303604,-0.09583065,-0.13558031,-0.1 7181462,0.09641752,0.13630420,0.19962790,-0.00183711,-0.00180108,-0.00 333369,-0.00291710,-0.00065383,-0.00389584,0.00003672,0.00086141,0.000 85672,-0.21637816,0.33905076,-0.09868581,-0.01773731,0.03724518,-0.020 45575,-0.00057024,0.00091764,0.00013444,0.22066715,-0.01869128,0.01528 536,-0.01324758,0.00183189,0.00462045,0.00401756,0.00054507,-0.0001124 4,-0.00044815,0.35953493,-0.77875232,0.22113655,0.02549257,-0.02706833 ,0.01529690,0.00006187,-0.00147516,0.00018441,-0.37539340,0.92945451,- 0.00361888,-0.00053886,0.00178098,-0.00120959,-0.00302469,-0.00290788, 0.00036432,0.00036972,0.00016162,-0.09882895,0.20746714,-0.11496378,-0 .02065471,0.02661760,0.00284613,0.00038208,-0.00029495,0.00055049,0.12 022556,-0.22803844,0.09751902,-0.21659515,-0.33912932,-0.09908201,-0.0 1775549,-0.03722791,-0.02049699,-0.00057083,-0.00091814,0.00013349,-0. 00183064,0.00180982,-0.00332774,-0.00291759,0.00065979,-0.00389656,0.0 0003634,-0.00086227,0.00085603,0.00081632,0.00100941,0.00086836,0.2208 9832,-0.35961524,-0.77812471,-0.22174710,-0.02547456,-0.02700772,-0.01 531930,-0.00006255,-0.00147510,-0.00018645,0.01870083,0.01526592,0.013 26169,-0.00182939,0.00462100,-0.00400936,-0.00054530,-0.00011203,0.000 44750,-0.00101342,-0.00906645,-0.00101978,0.37549624,0.92878497,-0.099 24041,-0.20807728,-0.11537793,-0.02068827,-0.02663916,0.00280677,0.000 38217,0.00029293,0.00055058,-0.00360085,0.00055315,0.00179424,-0.00121 121,0.00303123,-0.00290910,0.00036384,-0.00037017,0.00016158,0.0008677 4,0.00101091,-0.00017299,0.12065884,0.22880344,0.09796017,-0.16347116, 0.11100678,-0.07229201,-0.04833400,0.02944874,-0.04353404,-0.00288022, -0.00296415,-0.00130273,-0.16353604,-0.11093243,-0.07241674,-0.0483553 5,-0.02939493,-0.04356702,-0.00287978,0.00296689,-0.00130019,0.0183791 9,0.00262891,0.00476645,0.01837873,-0.00268034,0.00476458,0.39136903,0 .09579799,-0.14538669,0.06187288,0.03097469,-0.00683767,0.01576725,0.0 0207357,0.00138346,0.00080950,-0.09572097,-0.14519129,-0.06189481,-0.0 3092219,-0.00678942,-0.01574846,-0.00207105,0.00138312,-0.00080756,-0. 00073703,-0.13182293,-0.00221342,0.00068555,-0.13182478,0.00207231,-0. 00008032,0.56159770,-0.07282477,0.07480695,-0.09714748,-0.04196382,0.0 1394956,-0.01205784,-0.00127452,-0.00104206,-0.00008684,-0.07293949,-0 .07482874,-0.09727762,-0.04199699,-0.01393152,-0.01208665,-0.00127623, 0.00104401,-0.00008654,0.00434992,0.00127171,0.01388968,0.00435030,-0. 00141225,0.01389041,0.22602180,0.00014066,0.19081905,-0.01691435,-0.00 147247,0.00314863,0.02853769,-0.04216689,-0.02460276,-0.00664123,0.000 39663,0.01211027,0.00130540,-0.00005736,0.00670851,0.01563478,0.042596 57,-0.01815253,-0.00390140,-0.00134966,0.00328465,-0.00011183,0.000598 09,-0.00091317,0.00031345,0.00125741,-0.00023078,0.00084657,-0.0024139 8,-0.00128351,0.37201286,0.00293818,0.00240018,0.00264729,-0.00313100, -0.01295410,-0.00126857,-0.00033299,0.00128941,0.00028688,0.00022809,- 0.00181219,-0.00007180,0.00594152,-0.00447397,-0.00517296,-0.00001922, -0.00053707,0.00013180,-0.00001241,0.00049357,0.00000964,-0.00092065,- 0.00158051,-0.00060416,0.00016236,0.00086720,-0.00033309,0.04462413,0. 68373435,0.01086615,-0.00396208,-0.00341188,-0.07241184,0.09078531,0.0 4915865,0.01825806,-0.00203753,-0.02298552,-0.00447682,0.00280503,-0.0 1480411,-0.03954755,-0.08991670,0.04263608,0.00964101,0.00286900,-0.00 777930,0.00112003,-0.00274725,0.00269833,-0.00064847,0.00139976,0.0015 1510,-0.00158885,0.00505050,0.00146292,0.31219951,-0.15714456,0.481896 14,-0.00100991,0.00208994,0.00133658,0.01047163,-0.01718045,-0.0063251 8,-0.00256540,0.00063578,0.00222480,0.00010449,-0.00138849,0.00296316, 0.00939656,0.01836675,-0.00607110,-0.00211235,-0.00059566,0.00164400,- 0.00033612,0.00105431,-0.00052555,-0.00064393,-0.00181663,-0.00016523, 0.00009534,0.00004491,0.00052408,-0.11918853,0.06477645,-0.10075801,0. 28544366,0.00211993,-0.00501366,-0.00773209,-0.05311973,0.07581052,0.0 4985603,0.00842134,-0.00229848,-0.00824185,0.00048498,0.00312724,-0.01 010788,-0.04486836,-0.07518746,0.04039274,0.00858603,0.00236322,-0.007 78608,0.00059234,-0.00233759,0.00197402,0.00001771,0.00303024,0.002165 77,-0.00108781,0.00129381,0.00147207,0.09562775,-0.16134932,0.05472738 ,0.02396193,0.75924285,0.00078641,0.00205839,0.00604936,0.04035357,-0. 04842274,-0.04389408,-0.00526992,0.00138681,0.00489431,-0.00106134,-0. 00225735,0.00462538,0.02630829,0.04086966,-0.02709621,-0.00423109,-0.0 0111108,0.00407204,-0.00013995,0.00135282,-0.00099411,0.00006542,-0.00 110599,-0.00143097,0.00108022,0.00023030,-0.00134186,-0.15200953,0.170 42143,-0.28734844,0.24525854,0.00191754,0.64111714,0.00010457,0.001385 57,0.00296395,0.00939651,-0.01836849,-0.00608752,-0.00211305,0.0005951 3,0.00164544,-0.00101132,-0.00209186,0.00133675,0.01047978,0.01719032, -0.00631613,-0.00256582,-0.00063722,0.00222487,-0.00064311,0.00181744, -0.00016414,-0.00033646,-0.00105354,-0.00052645,0.00009519,-0.00004554 ,0.00052410,-0.00021054,0.01821238,0.01383659,-0.07663293,0.02736268,- 0.01646953,0.28547565,-0.00048210,0.00311555,0.01010371,0.04483635,-0. 07513134,-0.04043260,-0.00858389,0.00235874,0.00778608,-0.00212318,-0. 00501958,0.00772675,0.05310244,0.07580766,-0.04976435,-0.00841651,-0.0 0230167,0.00823556,-0.00001675,0.00303200,-0.00216282,-0.00059293,-0.0 0233378,-0.00197478,0.00108744,0.00129464,-0.00147011,-0.01330059,-0.0 6705879,0.13230090,-0.02735471,-0.38399138,-0.06188148,-0.02411811,0.7 5924073,-0.00105996,0.00225479,0.00463285,0.02633112,-0.04090311,-0.02 715753,-0.00423759,0.00111069,0.00407878,0.00078379,-0.00206744,0.0060 5444,0.04039565,0.04850321,-0.04388963,-0.00527493,-0.00139081,0.00489 813,0.00006583,0.00110945,-0.00143178,-0.00014076,-0.00135290,-0.00099 634,0.00108117,-0.00022865,-0.00134349,-0.02009558,0.03958511,0.039926 15,-0.01648497,0.06167846,-0.09626236,0.24526303,-0.00184453,0.6410895 0,0.00130530,0.00005024,0.00670584,0.01562257,-0.04257624,-0.01818378, -0.00390136,0.00134797,0.00328546,-0.01691781,0.00147638,0.00315419,0. 02853784,0.04217087,-0.02456489,-0.00663602,-0.00040507,0.01210483,0.0 0031215,-0.00125697,-0.00023210,-0.00011193,-0.00059687,-0.00091320,0. 00084748,0.00241334,-0.00128166,-0.01488054,0.00091209,0.02832771,-0.0 0020882,0.01330321,-0.02008564,-0.11920842,-0.09552264,-0.15208919,0.3 7207415,-0.00022526,-0.00180985,0.00008021,-0.00591400,-0.00453858,0.0 0513954,0.00001213,-0.00053507,-0.00012686,-0.00294436,0.00240155,-0.0 0264330,0.00318198,-0.01289297,0.00122324,0.00031937,0.00128777,-0.000 26853,0.00092139,-0.00158087,0.00060161,0.00001175,0.00049159,-0.00001 101,-0.00016115,0.00087039,0.00033306,-0.00093215,-0.00887583,-0.00458 149,-0.01822710,-0.06693780,-0.03965963,-0.06471772,-0.16118437,-0.170 32030,-0.04483423,0.68352054,-0.00447922,-0.00279051,-0.01480403,-0.03 953860,0.08988920,0.04271735,0.00964263,-0.00286647,-0.00778333,0.0108 7372,0.00396333,-0.00341749,-0.07243188,-0.09083114,0.04909348,0.01825 545,0.00205401,-0.02298510,-0.00064860,-0.00140192,0.00151556,0.001120 88,0.00274409,0.00270033,-0.00159098,-0.00505022,0.00145968,0.02833591 ,0.00463506,-0.08575524,0.01381614,-0.13238178,0.03981140,-0.10081344, -0.05462183,-0.28748656,0.31217433,0.15728249,0.48204223,0.00072724,0. 00195319,0.00065208,-0.00477091,0.00743741,0.00312350,-0.00003709,0.00 037759,0.00014874,-0.00020103,0.00031835,-0.00046944,-0.00091008,-0.00 176613,0.00157494,0.00019045,0.00017227,-0.00012615,-0.00001213,-0.000 12106,0.00002105,0.00049417,-0.00101478,-0.00028539,-0.00003815,-0.000 22494,0.00012054,-0.03835258,-0.03622295,0.00060581,0.00414677,0.00777 669,-0.00295556,0.00407123,0.00126633,-0.00193964,0.00040145,0.0008003 4,-0.00072308,0.04439888,0.00089227,0.00096933,0.00057674,0.00331795,- 0.00558254,-0.00350662,0.00005413,-0.00005498,-0.00049404,0.00045339,- 0.00023559,0.00042038,0.00096260,0.00162162,-0.00094190,-0.00022680,-0 .00010040,0.00008038,-0.00017252,0.00021112,-0.00012102,-0.00019606,-0 .00089587,-0.00026740,-0.00010347,-0.00017226,-0.00013106,-0.03774282, -0.30340115,0.02965735,0.00111946,-0.02038516,0.01114202,-0.00092551,- 0.00127814,0.00102187,-0.00106704,0.00007328,0.00123550,0.04460842,0.3 4730047,-0.00043164,-0.00031807,-0.00011595,0.00433184,-0.00648612,-0. 00254101,0.00033631,-0.00063954,-0.00050120,0.00027494,-0.00004085,0.0 0042802,0.00099944,0.00173470,-0.00141318,-0.00023939,-0.00014434,0.00 013833,-0.00001103,0.00002548,-0.00001551,-0.00004494,0.00014579,-0.00 018045,-0.00005209,-0.00016716,-0.00009022,0.00051728,0.02390893,-0.03 736684,-0.00126367,0.03092785,-0.00653494,-0.00440920,0.00019635,-0.00 231711,-0.00076691,-0.00045881,0.00077285,0.00700390,-0.03327005,0.048 77082,0.00048368,0.00048135,0.00038036,-0.00236572,0.00318300,0.001792 52,0.00036586,-0.00007492,-0.00041731,0.00068443,0.00081542,0.00033786 ,-0.00209206,-0.00268320,0.00142644,0.00025319,0.00006572,-0.00032398, -0.00007978,-0.00029331,-0.00004047,-0.00015063,-0.00027731,-0.0004092 0,-0.00017877,-0.00060095,-0.00047301,-0.00162281,-0.00176249,-0.02089 255,-0.09715021,-0.06951788,-0.08763815,0.00415130,-0.00078131,-0.0024 5069,0.00489795,-0.00013288,-0.00503506,-0.00111115,0.00051567,0.00084 159,0.09299188,0.00036609,0.00105315,0.00015648,0.00021179,-0.00060291 ,-0.00019806,-0.00003710,0.00003654,0.00000742,0.00038092,-0.00011717, 0.00022977,0.00008776,0.00059974,-0.00012504,-0.00011330,-0.00007611,0 .00004038,-0.00009496,0.00011301,-0.00006564,-0.00012708,-0.00062600,- 0.00037025,-0.00012064,-0.00035677,0.00007177,0.00581071,0.00767560,0. 00980457,-0.06471270,-0.10677110,-0.10120224,-0.01478754,-0.02860685,- 0.02359631,0.00000981,-0.00346211,0.00100237,0.00045068,0.00017650,0.0 0029354,0.07208241,0.13234040,0.00038034,0.00032825,0.00011972,0.00148 066,-0.00197050,-0.00127938,-0.00025057,0.00006125,0.00016315,0.000735 73,-0.00049794,0.00062369,0.00063396,0.00202692,-0.00074829,-0.0003095 3,-0.00013333,0.00011858,-0.00024142,0.00035407,-0.00020842,-0.0002880 1,-0.00031466,-0.00010394,-0.00012791,-0.00008112,-0.00008021,-0.02127 064,-0.00702647,-0.02513019,-0.08992858,-0.09851836,-0.18832183,-0.002 75101,-0.01005988,0.00017110,-0.00287375,0.00074185,0.00286008,0.00052 050,0.00015014,-0.00073372,0.11466859,0.11278614,0.21321609,0.00068416 ,-0.00081598,0.00033735,-0.00209236,0.00268360,0.00142929,0.00025335,- 0.00006556,-0.00032420,0.00048388,-0.00048087,0.00037965,-0.00236721,- 0.00318545,0.00179082,0.00036600,0.00007523,-0.00041739,-0.00015066,0. 00027728,-0.00040865,-0.00007972,0.00029337,-0.00004026,-0.00017859,0. 00060114,-0.00047284,0.00489867,0.00013633,-0.00503599,0.00415147,0.00 078036,-0.00244895,-0.09715624,0.06958725,-0.08759133,-0.00162447,0.00 177746,-0.02089457,-0.00028614,0.00011421,0.00018095,-0.00099352,-0.00 003496,0.00083605,0.09300083,-0.00038156,-0.00011699,-0.00023025,-0.00 008809,0.00060107,0.00012609,0.00011352,-0.00007621,-0.00004054,-0.000 36624,0.00105382,-0.00015576,-0.00021288,-0.00060446,0.00019839,0.0000 3729,0.00003654,-0.00000748,0.00012722,-0.00062667,0.00036988,0.000095 17,0.00011307,0.00006587,0.00012071,-0.00035694,-0.00007202,-0.0000078 1,-0.00346082,-0.00100687,0.01478953,-0.02863119,0.02357574,0.06478172 ,-0.10691376,0.10125776,-0.00579587,0.00767761,-0.00978075,0.00003216, -0.00014524,0.00072036,0.00003440,-0.00048310,0.00009804,-0.07216835,0 .13250166,0.00073566,0.00049722,0.00062399,0.00063398,-0.00202669,-0.0 0075030,-0.00030952,0.00013331,0.00011876,0.00037987,-0.00032781,0.000 11940,0.00148139,0.00197170,-0.00127827,-0.00025063,-0.00006132,0.0001 6317,-0.00028776,0.00031445,-0.00010339,-0.00024149,-0.00035378,-0.000 20876,-0.00012785,0.00008088,-0.00008009,-0.00287458,-0.00074631,0.002 85971,-0.00274060,0.01004106,0.00019452,-0.08988633,0.09857244,-0.1881 7355,-0.02127604,0.00705033,-0.02512783,0.00015812,-0.00004957,0.00008 521,0.00083617,-0.00009848,0.00008968,0.11462224,-0.11284184,0.2130453 7,-0.00020095,-0.00031808,-0.00046960,-0.00090956,0.00176481,0.0015764 1,0.00019043,-0.00017225,-0.00012630,0.00072587,-0.00195548,0.00065029 ,-0.00477110,-0.00743887,0.00311864,-0.00003695,-0.00037738,0.00014806 ,0.00049506,0.00101539,-0.00028483,-0.00001208,0.00012116,0.00002117,- 0.00003822,0.00022533,0.00012088,0.00040105,-0.00079971,-0.00072388,0. 00407062,-0.00126550,-0.00194084,0.00414612,-0.00777721,-0.00296160,-0 .03835032,0.03621172,0.00062990,-0.00030406,0.00026567,0.00023831,-0.0 0028611,-0.00003243,0.00015809,-0.00111104,-0.00045100,0.00052024,0.04 439708,-0.00045372,-0.00023500,-0.00042087,-0.00096299,0.00162230,0.00 094422,0.00022697,-0.00010052,-0.00008060,-0.00089249,0.00097046,-0.00 057588,-0.00332142,-0.00558985,0.00350473,-0.00005408,-0.00005580,0.00 049409,0.00019561,-0.00089676,0.00026692,0.00017260,0.00021093,0.00012 123,0.00010349,-0.00017269,0.00013097,0.00106759,0.00007385,-0.0012359 5,0.00092848,-0.00127747,-0.00102106,-0.00112019,-0.02035412,-0.011151 30,0.03773211,-0.30336599,-0.02985118,-0.00026586,0.00000009,0.0001799 5,-0.00011431,-0.00014478,0.00004938,-0.00051628,0.00017685,-0.0001494 3,-0.04460056,0.34725583,0.00027462,0.00004019,0.00042776,0.00099844,- 0.00173278,-0.00141424,-0.00023924,0.00014426,0.00013842,-0.00043200,0 .00031978,-0.00011572,0.00433051,0.00648452,-0.00253459,0.00033587,0.0 0063968,-0.00050000,-0.00004509,-0.00014654,-0.00018055,-0.00001093,-0 .00002532,-0.00001545,-0.00005192,0.00016694,-0.00009013,-0.00076597,0 .00045841,0.00077266,-0.00440889,-0.00019505,-0.00231781,-0.00126637,- 0.03093734,-0.00656484,0.00054368,-0.02410212,-0.03740439,0.00023817,- 0.00017983,-0.00021381,0.00018088,-0.00072047,0.00008471,0.00084128,-0 .00029282,-0.00073407,0.00697307,0.03348745,0.04881683,0.00043805,0.00 023238,0.00071256,-0.02430036,0.00972534,0.00961136,-0.00077325,-0.000 49634,-0.00016173,-0.00052378,0.00024876,-0.00146533,-0.00519586,-0.00 788911,0.00435083,0.00097804,0.00028702,-0.00078164,0.00006613,-0.0002 7416,0.00027858,-0.00016840,-0.00026417,-0.00009083,-0.00016550,0.0006 3854,-0.00011337,-0.17942870,-0.06995833,-0.10709411,-0.01631848,-0.00 867559,-0.02309952,-0.00021124,0.00625873,0.00343410,0.00039805,0.0281 8411,-0.01142301,-0.00584200,-0.01083584,-0.00606351,0.00267652,0.0002 7881,-0.00117356,-0.00059046,-0.00005432,0.00033878,-0.00229842,0.0006 4193,-0.00131684,0.54528177,-0.00053911,-0.00089912,-0.00066989,0.0020 0064,0.00068144,0.00009806,-0.00059451,-0.00008734,0.00040765,0.000218 98,-0.00003342,0.00032110,0.00065740,0.00061437,-0.00075684,0.00001694 ,-0.00005041,0.00002779,-0.00000889,0.00005064,-0.00004424,0.00007211, 0.00059101,0.00019427,-0.00000449,-0.00008682,-0.00000069,-0.06799988, -0.10615379,-0.04571142,0.00632209,0.01370212,0.00246792,0.00085665,-0 .00392093,-0.00214326,0.01928562,-0.03219797,0.01491080,-0.02463313,-0 .01759097,-0.01454326,-0.00128198,-0.00087695,0.00221173,-0.00026704,- 0.00006794,0.00000637,-0.00038720,-0.00002635,0.00119398,0.01549071,0. 56409219,-0.00086334,-0.00005837,-0.00057156,0.00760513,-0.00409080,-0 .00169674,0.00103188,0.00023967,0.00022326,0.00041562,0.00012018,0.000 91808,0.00246347,0.00448783,-0.00227178,-0.00059003,-0.00018646,0.0003 9407,-0.00004892,0.00003826,-0.00011164,0.00014950,0.00013120,0.000071 79,0.00005391,-0.00054643,0.00002223,-0.09461727,-0.05150085,-0.122386 12,-0.03657430,0.00512222,-0.03883731,-0.00091152,-0.00687939,-0.00584 416,-0.00515089,0.02126217,0.00624767,-0.00513265,-0.00447052,0.002461 06,-0.00328422,0.00166542,-0.00042496,0.00039281,-0.00005041,-0.000140 18,-0.00223379,0.00054891,-0.00043156,0.04240999,0.00360452,0.55824166 ,0.00007433,0.00000227,0.00016389,-0.00198440,0.00092686,0.00049318,0. 00011269,0.00001944,-0.00020829,-0.00015990,-0.00001027,-0.00028854,-0 .00042798,-0.00123119,0.00063392,0.00012758,0.00003847,-0.00010097,0.0 0003710,-0.00003702,0.00004910,-0.00000567,-0.00002137,-0.00001612,-0. 00000290,0.00014513,-0.00000477,-0.03811547,0.00037779,-0.00376421,0.0 0002396,-0.00237165,0.00139263,0.00021681,0.00150598,0.00096168,0.0001 6941,-0.00046617,-0.00111884,-0.00026607,-0.00031611,-0.00006956,0.000 51782,-0.00001847,-0.00022775,-0.00004683,-0.00001721,0.00000959,0.000 06811,-0.00005026,0.00006442,-0.21107972,0.06648954,0.08087281,0.25809 477,0.00040879,0.00020478,0.00039046,-0.00157933,0.00047227,0.00023154 ,0.00001858,0.00005115,-0.00014354,-0.00003672,-0.00020817,-0.00007943 ,-0.00014811,-0.00042425,0.00029623,-0.00000261,-0.00000764,-0.0000449 0,-0.00003626,0.00011085,-0.00002085,-0.00009525,-0.00018809,-0.000086 19,-0.00002732,0.00019189,-0.00004768,-0.00644218,0.00571692,0.0003503 1,-0.00042596,-0.00110939,0.00034999,-0.00007895,0.00077492,0.00061652 ,-0.00081478,-0.00213358,-0.00092408,-0.00019333,-0.00018636,-0.000133 13,0.00032709,0.00005049,-0.00014990,0.00002087,-0.00001803,-0.0000171 4,0.00065191,-0.00004009,-0.00003550,0.06316313,-0.05997018,-0.0287022 4,-0.07657315,0.08094608,0.00044105,0.00009008,0.00023477,-0.00162624, 0.00076300,0.00052415,0.00002900,0.00000264,-0.00015861,-0.00009799,-0 .00010596,-0.00024587,-0.00020645,-0.00087053,0.00043735,0.00009672,0. 00005215,-0.00006916,-0.00000132,0.00002630,0.00002744,-0.00005965,-0. 00010661,-0.00002104,0.00001563,0.00018010,0.00003685,-0.01208852,0.00 148862,0.00503447,-0.00065969,-0.00119716,0.00007188,0.00004189,0.0006 4687,0.00058324,0.00008477,-0.00002663,-0.00085766,-0.00010974,-0.0000 7182,-0.00003225,0.00045049,0.00006504,-0.00019124,-0.00006537,-0.0000 2821,0.00002976,-0.00003853,-0.00008461,0.00006446,0.07892703,-0.02966 150,-0.07473884,-0.09312793,0.03644993,0.08508707,-0.00034031,-0.00001 712,0.00007656,-0.00079665,-0.00036378,-0.00134874,-0.00210760,-0.0004 3208,0.00075240,-0.00003734,-0.00003007,0.00011240,0.00028912,0.000730 24,-0.00024554,-0.00009095,-0.00001046,0.00007224,0.00004603,-0.000016 63,0.00000659,0.00008925,0.00006741,0.00002644,0.00010789,-0.00003326, 0.00000562,-0.00479278,0.00263861,-0.02586987,-0.00178396,-0.00099106, -0.00200687,0.00004228,-0.00062944,-0.00027971,-0.00034974,0.00007654, 0.00051388,-0.00005322,-0.00010425,-0.00012658,-0.00040645,0.00033239, -0.00028942,0.00005084,0.00000327,-0.00002943,-0.00001607,0.00002256,0 .00000734,-0.03750387,-0.00368738,0.01131597,-0.00544207,-0.00394974,0 .02561532,0.04817098,0.00008882,0.00011350,-0.00001489,0.00025767,0.00 011294,-0.00004536,0.00004135,0.00017275,0.00004991,0.00001697,-0.0000 7008,0.00001717,0.00004299,0.00006710,0.00006725,-0.00001047,-0.000004 21,0.00003415,-0.00003431,0.00005621,-0.00003034,-0.00004218,-0.000091 84,-0.00000719,-0.00005793,0.00000376,-0.00002357,0.00001288,0.0058038 7,-0.00735953,-0.00166419,0.00031942,-0.00096792,-0.00005385,-0.000447 06,-0.00032892,-0.00036548,-0.00209426,0.00003562,-0.00026545,-0.00008 834,-0.00049502,-0.00014484,0.00016618,-0.00010822,0.00008599,-0.00000 169,-0.00004202,0.00022318,-0.00017022,0.00027809,-0.00380362,-0.06637 242,0.07482678,0.00120950,0.00544341,-0.00411459,0.00612503,0.08500840 ,-0.00003386,-0.00006536,-0.00012212,0.00030842,-0.00028800,0.00000626 ,-0.00040396,0.00007235,0.00015877,-0.00003953,0.00002872,0.00002208,0 .00018910,0.00029821,-0.00016714,-0.00003788,-0.00001060,0.00009246,0. 00003084,-0.00003095,0.00000627,0.00005279,0.00005619,0.00004051,0.000 04905,-0.00005021,0.00006074,-0.01227709,0.00129004,-0.02664118,-0.001 07061,-0.00074886,-0.00106067,0.00007923,-0.00039854,-0.00013730,-0.00 004010,-0.00026967,0.00027583,-0.00023052,-0.00031531,-0.00026611,-0.0 0030743,0.00018196,-0.00010065,0.00002916,0.00000701,-0.00001349,0.000 07803,0.00000082,0.00003516,0.00959035,0.07594277,-0.25030375,0.011196 75,0.00324098,-0.02007107,-0.00736893,-0.08952979,0.30085165,-0.000523 95,-0.00024731,-0.00146542,-0.00519343,0.00788766,0.00435753,0.0009782 6,-0.00028679,-0.00078182,0.00043842,-0.00023310,0.00071112,-0.0242995 3,-0.00973118,0.00960632,-0.00077328,0.00049645,-0.00016007,-0.0001684 2,0.00026427,-0.00009029,0.00006626,0.00027388,0.00027879,-0.00016566, -0.00063820,-0.00011368,0.00039152,-0.02817757,-0.01143895,-0.00021176 ,-0.00626155,0.00342978,-0.01632909,0.00869262,-0.02309896,-0.17945242 ,0.07004856,-0.10703866,-0.00229798,-0.00064074,-0.00131739,-0.0005899 7,0.00005403,0.00033856,0.00267592,-0.00027830,-0.00117386,-0.00584093 ,0.01084014,-0.00605459,-0.06726504,-0.00077622,0.00014502,-0.00267027 ,0.02544695,0.00253987,0.00450386,-0.00183960,0.00045603,0.54528537,-0 .00021916,-0.00003318,-0.00032186,-0.00065836,0.00061726,0.00075914,-0 .00001654,-0.00005063,-0.00002814,0.00053952,-0.00090027,0.00066914,-0 .00200457,0.00067886,-0.00009671,0.00059385,-0.00008667,-0.00040800,-0 .00007195,0.00059141,-0.00019378,0.00000898,0.00005073,0.00004441,0.00 000443,-0.00008696,0.00000072,-0.01928497,-0.03216775,-0.01493345,-0.0 0085680,-0.00392832,0.00214499,-0.00629443,0.01370971,-0.00242784,0.06 807645,-0.10623002,0.04571673,0.00038933,-0.00002521,-0.00119382,0.000 26690,-0.00006799,-0.00000636,0.00128413,-0.00087420,-0.00221210,0.024 63787,-0.01760517,0.01452608,0.00072955,-0.24102277,0.00043709,0.01096 165,-0.02600151,-0.00368419,0.00025185,-0.02439319,0.01101054,-0.01551 514,0.56409305,0.00041565,-0.00012143,0.00091800,0.00246215,-0.0044872 7,-0.00227598,-0.00059013,0.00018632,0.00039426,-0.00086364,0.00005878 ,-0.00057129,0.00760913,0.00409358,-0.00169563,0.00103269,-0.00023983, 0.00022218,0.00014962,-0.00013118,0.00007157,-0.00004892,-0.00003800,- 0.00011165,0.00005415,0.00054665,0.00002277,-0.00516783,-0.02128884,0. 00622755,-0.00091167,0.00688095,-0.00583899,-0.03658394,-0.00508494,-0 .03884106,-0.09456731,0.05150995,-0.12228885,-0.00223459,-0.00054890,- 0.00043328,0.00039294,0.00005043,-0.00014007,-0.00328353,-0.00166560,- 0.00042768,-0.00511388,0.00445501,0.00247546,0.00014729,-0.00051064,-0 .07080461,0.00338687,-0.01160580,0.00344872,-0.00082744,0.02759045,-0. 00345488,0.04241456,-0.00360634,0.55824497,-0.00003729,0.00002989,0.00 011243,0.00028878,-0.00073003,-0.00024617,-0.00009101,0.00001033,0.000 07223,-0.00034020,0.00001711,0.00007629,-0.00079331,0.00036507,-0.0013 4727,-0.00210670,0.00043076,0.00075304,0.00008924,-0.00006745,0.000026 43,0.00004603,0.00001664,0.00000660,0.00010791,0.00003337,0.00000572,- 0.00034965,-0.00007750,0.00051352,0.00004234,0.00062945,-0.00027910,-0 .00178415,0.00099332,-0.00200623,-0.00480457,-0.00262579,-0.02587598,- 0.00001614,-0.00002259,0.00000729,0.00005083,-0.00000325,-0.00002941,- 0.00040626,-0.00033221,-0.00028981,-0.00005315,0.00010437,-0.00012663, 0.00450381,-0.00026316,-0.00083645,-0.00007663,-0.00018741,-0.00006012 ,0.00049735,0.00016828,-0.00005252,-0.03749868,0.00365264,0.01123281,0 .04816102,-0.00001705,-0.00007003,-0.00001729,-0.00004318,0.00006743,- 0.00006707,0.00001048,-0.00000433,-0.00003423,-0.00008871,0.00011351,0 .00001511,-0.00025748,0.00011225,0.00004557,-0.00004173,0.00017278,-0. 00004974,0.00004209,-0.00009184,0.00000708,0.00003428,0.00005613,0.000 03036,0.00005786,0.00000367,0.00002350,0.00036534,-0.00209641,-0.00003 646,0.00005379,-0.00044709,0.00032866,0.00166529,0.00031740,0.00096878 ,-0.00000112,0.00580134,0.00738126,-0.00022355,-0.00017009,-0.00027843 ,-0.00008600,-0.00000172,0.00004203,0.00014498,0.00016627,0.00010855,0 .00026571,-0.00008877,0.00049538,0.00182226,-0.02437588,-0.02760005,-0 .00000967,-0.00202536,0.00018369,-0.00016978,-0.00150702,-0.00035368,0 .00376849,-0.06630795,-0.07474988,-0.00608219,0.08493378,-0.00003949,- 0.00002877,0.00002198,0.00018876,-0.00029767,-0.00016718,-0.00003783,0 .00001057,0.00009237,-0.00003400,0.00006556,-0.00012201,0.00030911,0.0 0028780,0.00000703,-0.00040338,-0.00007238,0.00015842,0.00005279,-0.00 005630,0.00004042,0.00003086,0.00003096,0.00000633,0.00004906,0.000050 11,0.00006076,-0.00003944,0.00026865,0.00027576,0.00007924,0.00039811, -0.00013674,-0.00106972,0.00074973,-0.00105889,-0.01228287,-0.00127226 ,-0.02662691,0.00007791,-0.00000092,0.00003506,0.00002913,-0.00000700, -0.00001347,-0.00030709,-0.00018170,-0.00010076,-0.00023049,0.00031543 ,-0.00026557,0.00045112,-0.01101947,-0.00347182,-0.00019735,0.00006769 ,0.00005047,-0.00005237,0.00035255,0.00073841,0.00950552,-0.07586389,- 0.25037637,-0.00726977,0.08943717,0.30093466,-0.00015996,0.00001057,-0 .00028859,-0.00042766,0.00123087,0.00063500,0.00012764,-0.00003846,-0. 00010101,0.00007450,-0.00000250,0.00016380,-0.00198479,-0.00092708,0.0 0049265,0.00011268,-0.00001930,-0.00020832,-0.00000569,0.00002143,-0.0 0001607,0.00003712,0.00003698,0.00004914,-0.00000294,-0.00014514,-0.00 000485,0.00016958,0.00046639,-0.00111865,0.00021676,-0.00150670,0.0009 6069,0.00002412,0.00237034,0.00139433,-0.03811881,-0.00036405,-0.00375 225,0.00006796,0.00005023,0.00006447,-0.00004686,0.00001721,0.00000961 ,0.00051781,0.00001868,-0.00022761,-0.00026597,0.00031604,-0.00006939, -0.00267820,-0.01096837,0.00338767,0.00083567,0.00055403,-0.00010022,- 0.00007641,0.00000929,-0.00019757,-0.21106010,-0.06647458,0.08089542,- 0.00542940,-0.00121016,0.01119006,0.25807328,0.00003669,-0.00020825,0. 00007939,0.00014830,-0.00042470,-0.00029698,0.00000256,-0.00000763,0.0 0004499,-0.00040910,0.00020541,-0.00039031,0.00158047,0.00047286,-0.00 023171,-0.00001858,0.00005102,0.00014368,0.00009524,-0.00018831,0.0000 8602,0.00003630,0.00011080,0.00002093,0.00002739,0.00019190,0.00004781 ,0.00081377,-0.00213242,0.00092338,0.00007920,0.00077583,-0.00061657,0 .00042587,-0.00110975,-0.00035147,0.00645812,0.00571601,-0.00035081,-0 .00065164,-0.00004005,0.00003557,-0.00002083,-0.00001806,0.00001710,-0 .00032742,0.00005036,0.00015001,0.00019297,-0.00018666,0.00013309,-0.0 2545003,-0.02599953,0.01160111,-0.00055401,-0.00164999,0.00000337,0.00 018694,-0.00202697,-0.00006859,-0.06314715,-0.05996026,0.02870665,0.00 394054,0.00544220,-0.00323399,0.07655416,0.08093630,-0.00009797,0.0001 0618,-0.00024571,-0.00020592,0.00086956,0.00043775,0.00009671,-0.00005 210,-0.00006916,0.00044095,-0.00009044,0.00023445,-0.00162532,-0.00076 257,0.00052341,0.00002885,-0.00000255,-0.00015849,-0.00005961,0.000106 63,-0.00002090,-0.00000132,-0.00002631,0.00002740,0.00001556,-0.000180 04,0.00003673,0.00008533,0.00002630,-0.00085680,0.00004179,-0.00064609 ,0.00058209,-0.00066025,0.00119521,0.00007219,-0.01207162,-0.00148439, 0.00503884,-0.00003877,0.00008452,0.00006449,-0.00006538,0.00002817,0. 00002978,0.00045012,-0.00006486,-0.00019101,-0.00010962,0.00007179,-0. 00003249,0.00253138,0.00367522,0.00345398,-0.00010030,-0.00000336,0.00 075546,-0.00005999,-0.00018459,0.00005063,0.07895050,0.02966666,-0.074 76639,0.02561297,0.00411966,-0.02008153,-0.09315810,-0.03645259,0.0851 1565||-0.00000688,0.00001253,-0.00000635,0.00001730,-0.00006642,-0.000 00178,0.00000396,0.00000088,-0.00000633,-0.00000764,-0.00001335,-0.000 00429,0.00001550,0.00006934,-0.00000194,0.00000230,-0.00000185,-0.0000 0855,-0.00000071,-0.00000394,0.00000175,-0.00000079,0.00000421,0.00000 227,0.00000576,-0.00000018,-0.00000354,0.00000866,-0.00001960,0.000039 29,-0.00001397,0.00001644,-0.00002459,-0.00001358,-0.00001674,-0.00002 296,0.00000930,0.00002009,0.00003775,-0.00000204,0.00000259,0.00000156 ,-0.00000073,-0.00000008,0.00000033,-0.00000005,0.00000051,0.00000034, -0.00000189,-0.00000261,0.00000156,-0.00000447,0.00000147,0.00000720,- 0.00000043,0.00000517,-0.00000302,-0.00000267,0.00000466,-0.00000672,- 0.00000325,-0.00000417,0.00000847,-0.00000314,-0.00000590,-0.00000933, -0.00000054,-0.00000304,-0.00000113|||@ Until you make peace with who you are, you'll never be content with what you have. -- Doris Mortman Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 15 16:02:12 2011.